ChemFOnt: Showing chemical card for 2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide (CFc000224191)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:27 UTC

Chemfont ID

CFc000224191

Molecule Identification

Common Name

2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide

Definition

2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide, also known as GR-127935, belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. Based on a literature review a significant number of articles have been published on 2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
GR-127935	ChEBI
GR127935	ChEBI
2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylate (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide	Generator

Chemical Formula

C₂₉H₃₁N₅O₃

Average Molecular Weight

497.599

Monoisotopic Molecular Weight

497.242689878

IUPAC Name

N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-carboxamide

Traditional Name

N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-carboxamide

CAS Registry Number

Not Available

SMILES

COC1=C(C=C(NC(=O)C2=CC=C(C=C2)C2=C(C)C=C(C=C2)C2=NOC(C)=N2)C=C1)N1CCN(C)CC1

InChI Identifier

InChI=1S/C29H31N5O3/c1-19-17-23(28-30-20(2)37-32-28)9-11-25(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,31,35)

InChI Key

YDBCEBYHYKAFRX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
Phenylpiperazine
N-arylpiperazine
Biphenyl
Phenyl-1,2,4-oxadiazole
Aminophenyl ether
Methoxyaniline
Benzoic acid or derivatives
Benzamide
Phenol ether
Benzoyl
Methoxybenzene
Anisole
Tertiary aliphatic/aromatic amine
Aniline or substituted anilines
Dialkylarylamine
Phenoxy compound
Alkyl aryl ether
Toluene
N-methylpiperazine
N-alkylpiperazine
1,4-diazinane
Piperazine
Azole
Oxadiazole
Heteroaromatic compound
1,2,4-oxadiazole
Amino acid or derivatives
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Oxacycle
Ether
Amine
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

N-arylpiperazine (CHEBI:64114 )
benzamides (CHEBI:64114 )
N-alkylpiperazine (CHEBI:64114 )
1,2,4-oxadiazole (CHEBI:64114 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.068 g/L	ALOGPS
logP	4.9	ALOGPS
logP	5.41	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	14.44	ChemAxon
pKa (Strongest Basic)	7.43	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.73 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	159.18 m³·mol⁻¹	ChemAxon
Polarizability	57.45 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0244655

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

96935

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

107780

PDB ID

Not Available

ChEBI ID

64114

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide (CFc000224191)

MOL for CFc000224191 (2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide)

3D MOL for CFc000224191 (2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide)

3D SDF for CFc000224191 (2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide)

3D-SDF for CFc000224191 (2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide)

PDB for CFc000224191 (2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide)

3D PDB for CFc000224191 (2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide)

SMILES for CFc000224191 (2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide)

INCHI for CFc000224191 (2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide)

Structure for CFc000224191 (2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide)

3D Structure for CFc000224191 (2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide)