3-[5-[(3-cyano-5-pyrrolidin-1-ylbenzoyl)amino]-2-methylphenyl]-N-cyclohexyl-1,2-oxazole-5-carboxamide

C29H31N5O3 — CID 25062531

IUPAC3-[5-[(3-cyano-5-pyrrolidin-1-ylbenzoyl)amino]-2-methylphenyl]-N-cyclohexyl-1,2-oxazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C#N)cc(N3CCCC3)c2)cc1-c1cc(C(=O)NC2CCCCC2)on1
InChIInChI=1S/C29H31N5O3/c1-19-9-10-23(32-28(35)21-13-20(18-30)14-24(15-21)34-11-5-6-12-34)16-25(19)26-17-27(37-33-26)29(36)31-22-7-3-2-4-8-22/h9-10,13-17,22H,2-8,11-12H2,1H3,(H,31,36)(H,32,35)
InChIKeyMAEHBBWELGYRKP-UHFFFAOYSA-N
MW497.60 g/mol
LogP5.44
Rot. Bonds6

About 3-[5-[(3-cyano-5-pyrrolidin-1-ylbenzoyl)amino]-2-methylphenyl]-N-cyclohexyl-1,2-oxazole-5-carboxamide

3-[5-[(3-cyano-5-pyrrolidin-1-ylbenzoyl)amino]-2-methylphenyl]-N-cyclohexyl-1,2-oxazole-5-carboxamide (PubChem CID 25062531) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is 3-[5-[(3-cyano-5-pyrrolidin-1-ylbenzoyl)amino]-2-methylphenyl]-N-cyclohexyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[5-[(3-cyano-5-pyrrolidin-1-ylbenzoyl)amino]-2-methylphenyl]-N-cyclohexyl-1,2-oxazole-5-carboxamide
PubChem CID25062531
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Name3-[5-[(3-cyano-5-pyrrolidin-1-ylbenzoyl)amino]-2-methylphenyl]-N-cyclohexyl-1,2-oxazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C#N)cc(N3CCCC3)c2)cc1-c1cc(C(=O)NC2CCCCC2)on1
InChIInChI=1S/C29H31N5O3/c1-19-9-10-23(32-28(35)21-13-20(18-30)14-24(15-21)34-11-5-6-12-34)16-25(19)26-17-27(37-33-26)29(36)31-22-7-3-2-4-8-22/h9-10,13-17,22H,2-8,11-12H2,1H3,(H,31,36)(H,32,35)
InChIKeyMAEHBBWELGYRKP-UHFFFAOYSA-N
XLogP5.44
TPSA111.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,2-dimethylpropyl)-3-[5-[(3-fluoro-5-piperidin-1-ylbenzoyl)amino]-2-methylphenyl]-1,2-oxazole-5-carboxamide
CID 69032599
3-[5-[[3-(1,1-difluoroethyl)-5-(4-methylpiperazin-1-yl)benzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide
CID 148970635
N-(2,2-dimethylpropyl)-3-[5-[(3-fluoro-5-thiomorpholin-4-ylbenzoyl)amino]-2-methylphenyl]-1,2-oxazole-5-carboxamide
CID 69088428
3-[5-[[3-(2,6-dimethylmorpholin-4-yl)-5-fluorobenzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide
CID 69035045
3-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methylphenyl]-N-[(1-methylpiperidin-4-yl)methyl]-1,2-oxazole-5-carboxamide
CID 69034244
3-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methylphenyl]-N-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxamide
CID 69036743
3-cyano-N-(3-piperidin-1-ylphenyl)benzamide
CID 110362112
N-(3-formamido-4-methylphenyl)-3-pyrrolidin-1-yl-5-(trifluoromethyl)benzamide
CID 130182759
N-[3-(5-acetyl-1,2-oxazol-3-yl)-4-methylphenyl]-3-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 143497683
N-(1-cyanopyrrolidin-3-yl)-3-(2-methyl-4-pyridinyl)-1,2-oxazole-5-carboxamide
CID 122590609
4-N-(4-cyanophenyl)-2-N-cyclopentylpyridine-2,4-dicarboxamide
CID 109081016
3-cyano-N-[5-[4-(2,2-dimethylpropylsulfamoyl)phenyl]-6-methyl-3-pyridinyl]-5-morpholin-4-ylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-cyano-5-pyrrolidin-1-ylbenzoyl)amino]-2-methylphenyl]-N-cyclohexyl-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[5-[(3-cyano-5-pyrrolidin-1-ylbenzoyl)amino]-2-methylphenyl]-N-cyclohexyl-1,2-oxazole-5-carboxamide (CID 25062531) is 3-[5-[(3-cyano-5-pyrrolidin-1-ylbenzoyl)amino]-2-methylphenyl]-N-cyclohexyl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[5-[(3-cyano-5-pyrrolidin-1-ylbenzoyl)amino]-2-methylphenyl]-N-cyclohexyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[5-[(3-cyano-5-pyrrolidin-1-ylbenzoyl)amino]-2-methylphenyl]-N-cyclohexyl-1,2-oxazole-5-carboxamide is Cc1ccc(NC(=O)c2cc(C#N)cc(N3CCCC3)c2)cc1-c1cc(C(=O)NC2CCCCC2)on1.
What is the InChIKey of 3-[5-[(3-cyano-5-pyrrolidin-1-ylbenzoyl)amino]-2-methylphenyl]-N-cyclohexyl-1,2-oxazole-5-carboxamide?
The InChIKey is MAEHBBWELGYRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-19-9-10-23(32-28(35)21-13-20(18-30)14-24(15-21)34-11-5-6-12-34)16-25(19)26-17-27(37-33-26)29(36)31-22-7-3-2-4-8-22/h9-10,13-17,22H,2-8,11-12H2,1H3,(H,31,36)(H,32,35).
What are the key properties of 3-[5-[(3-cyano-5-pyrrolidin-1-ylbenzoyl)amino]-2-methylphenyl]-N-cyclohexyl-1,2-oxazole-5-carboxamide?
3-[5-[(3-cyano-5-pyrrolidin-1-ylbenzoyl)amino]-2-methylphenyl]-N-cyclohexyl-1,2-oxazole-5-carboxamide has a molecular weight of 497.60 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-cyano-5-pyrrolidin-1-ylbenzoyl)amino]-2-methylphenyl]-N-cyclohexyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 25062531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).