2-(3-methoxyphenyl)-N-[(S)-phenyl(pyridin-4-yl)methyl]-1,3-benzoxazole-6-carboxamide

C27H21N3O3 — CID 42519585

IUPAC2-(3-methoxyphenyl)-N-[(S)-phenyl(pyridin-4-yl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESCOc1cccc(-c2nc3ccc(C(=O)N[C@@H](c4ccccc4)c4ccncc4)cc3o2)c1
InChIInChI=1S/C27H21N3O3/c1-32-22-9-5-8-21(16-22)27-29-23-11-10-20(17-24(23)33-27)26(31)30-25(18-6-3-2-4-7-18)19-12-14-28-15-13-19/h2-17,25H,1H3,(H,30,31)/t25-/m0/s1
InChIKeyOJADLCHMSLUOSN-VWLOTQADSA-N
MW435.48 g/mol
LogP5.42
Rot. Bonds6

About 2-(3-methoxyphenyl)-N-[(S)-phenyl(pyridin-4-yl)methyl]-1,3-benzoxazole-6-carboxamide

2-(3-methoxyphenyl)-N-[(S)-phenyl(pyridin-4-yl)methyl]-1,3-benzoxazole-6-carboxamide (PubChem CID 42519585) has the molecular formula C27H21N3O3 and a molecular weight of 435.48 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-N-[(S)-phenyl(pyridin-4-yl)methyl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-N-[(S)-phenyl(pyridin-4-yl)methyl]-1,3-benzoxazole-6-carboxamide
PubChem CID42519585
Molecular FormulaC27H21N3O3
Molecular Weight435.48 g/mol
Exact Mass435.16
IUPAC Name2-(3-methoxyphenyl)-N-[(S)-phenyl(pyridin-4-yl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESCOc1cccc(-c2nc3ccc(C(=O)N[C@@H](c4ccccc4)c4ccncc4)cc3o2)c1
InChIInChI=1S/C27H21N3O3/c1-32-22-9-5-8-21(16-22)27-29-23-11-10-20(17-24(23)33-27)26(31)30-25(18-6-3-2-4-7-18)19-12-14-28-15-13-19/h2-17,25H,1H3,(H,30,31)/t25-/m0/s1
InChIKeyOJADLCHMSLUOSN-VWLOTQADSA-N
XLogP5.42
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3-methoxyphenyl)-N-[(S)-phenyl(pyridin-4-yl)methyl]-1,3-benzoxazole-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methoxyphenyl)-N-[(2S)-1-pyridin-3-ylpropan-2-yl]-1,3-benzoxazole-6-carboxamide
CID 42521796
N-[(3-methoxyphenyl)methyl]-2-pyridin-4-yl-1,3-benzoxazole-6-carboxamide
CID 134799606
2-(3-methoxyphenyl)-N-(2H-tetrazol-5-ylmethyl)-1,3-benzoxazole-6-carboxamide
CID 72864600
2-(3-methoxyphenyl)-N-[[(2R)-oxan-2-yl]methyl]-1,3-benzoxazole-6-carboxamide
CID 42512111
N-[(4-bromophenyl)-phenylmethyl]-3-methoxybenzamide
CID 2952126
4-methoxy-N-[phenyl(pyridin-3-yl)methyl]benzamide
CID 20896997
N-[(1-ethylpyrazol-4-yl)methyl]-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide
CID 25299123
N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide
CID 72927113
N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 953822
2-(3-methoxyphenyl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-1,3-benzoxazole-6-carboxamide
CID 26324000
N-[(R)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-methoxybenzamide
CID 28814350
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-methoxybenzamide
CID 17252091

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-N-[(S)-phenyl(pyridin-4-yl)methyl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-(3-methoxyphenyl)-N-[(S)-phenyl(pyridin-4-yl)methyl]-1,3-benzoxazole-6-carboxamide (CID 42519585) is 2-(3-methoxyphenyl)-N-[(S)-phenyl(pyridin-4-yl)methyl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-(3-methoxyphenyl)-N-[(S)-phenyl(pyridin-4-yl)methyl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-(3-methoxyphenyl)-N-[(S)-phenyl(pyridin-4-yl)methyl]-1,3-benzoxazole-6-carboxamide is COc1cccc(-c2nc3ccc(C(=O)N[C@@H](c4ccccc4)c4ccncc4)cc3o2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-N-[(S)-phenyl(pyridin-4-yl)methyl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is OJADLCHMSLUOSN-VWLOTQADSA-N. The full InChI is InChI=1S/C27H21N3O3/c1-32-22-9-5-8-21(16-22)27-29-23-11-10-20(17-24(23)33-27)26(31)30-25(18-6-3-2-4-7-18)19-12-14-28-15-13-19/h2-17,25H,1H3,(H,30,31)/t25-/m0/s1.
What are the key properties of 2-(3-methoxyphenyl)-N-[(S)-phenyl(pyridin-4-yl)methyl]-1,3-benzoxazole-6-carboxamide?
2-(3-methoxyphenyl)-N-[(S)-phenyl(pyridin-4-yl)methyl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 435.48 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-N-[(S)-phenyl(pyridin-4-yl)methyl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 42519585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).