N-[5-[(3-cyanobenzoyl)-methylamino]-1-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-2-yl]thiophene-2-carboxamide

C29H23N5O3S — CID 91481172

IUPACN-[5-[(3-cyanobenzoyl)-methylamino]-1-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-2-yl]thiophene-2-carboxamide
SMILESCN(C(=O)c1cccc(C#N)c1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2C[C@H](O)c1ccccc1
InChIInChI=1S/C29H23N5O3S/c1-33(28(37)21-10-5-7-19(15-21)17-30)22-12-13-24-23(16-22)31-29(32-27(36)26-11-6-14-38-26)34(24)18-25(35)20-8-3-2-4-9-20/h2-16,25,35H,18H2,1H3,(H,31,32,36)/t25-/m0/s1
InChIKeyIEZZEMRTWLLPNV-VWLOTQADSA-N
MW521.60 g/mol
LogP5.23
Rot. Bonds7

About N-[5-[(3-cyanobenzoyl)-methylamino]-1-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-2-yl]thiophene-2-carboxamide

N-[5-[(3-cyanobenzoyl)-methylamino]-1-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 91481172) has the molecular formula C29H23N5O3S and a molecular weight of 521.60 g/mol. Its IUPAC name is N-[5-[(3-cyanobenzoyl)-methylamino]-1-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(3-cyanobenzoyl)-methylamino]-1-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID91481172
Molecular FormulaC29H23N5O3S
Molecular Weight521.60 g/mol
Exact Mass521.15
IUPAC NameN-[5-[(3-cyanobenzoyl)-methylamino]-1-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-2-yl]thiophene-2-carboxamide
SMILESCN(C(=O)c1cccc(C#N)c1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2C[C@H](O)c1ccccc1
InChIInChI=1S/C29H23N5O3S/c1-33(28(37)21-10-5-7-19(15-21)17-30)22-12-13-24-23(16-22)31-29(32-27(36)26-11-6-14-38-26)34(24)18-25(35)20-8-3-2-4-9-20/h2-16,25,35H,18H2,1H3,(H,31,32,36)/t25-/m0/s1
InChIKeyIEZZEMRTWLLPNV-VWLOTQADSA-N
XLogP5.23
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.60
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-cyanobenzoyl)-methylamino]-1-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[5-[(3-cyanobenzoyl)-methylamino]-1-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-2-yl]thiophene-2-carboxamide (CID 91481172) is N-[5-[(3-cyanobenzoyl)-methylamino]-1-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[5-[(3-cyanobenzoyl)-methylamino]-1-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[5-[(3-cyanobenzoyl)-methylamino]-1-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-2-yl]thiophene-2-carboxamide is CN(C(=O)c1cccc(C#N)c1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2C[C@H](O)c1ccccc1.
What is the InChIKey of N-[5-[(3-cyanobenzoyl)-methylamino]-1-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is IEZZEMRTWLLPNV-VWLOTQADSA-N. The full InChI is InChI=1S/C29H23N5O3S/c1-33(28(37)21-10-5-7-19(15-21)17-30)22-12-13-24-23(16-22)31-29(32-27(36)26-11-6-14-38-26)34(24)18-25(35)20-8-3-2-4-9-20/h2-16,25,35H,18H2,1H3,(H,31,32,36)/t25-/m0/s1.
What are the key properties of N-[5-[(3-cyanobenzoyl)-methylamino]-1-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-2-yl]thiophene-2-carboxamide?
N-[5-[(3-cyanobenzoyl)-methylamino]-1-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 521.60 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-cyanobenzoyl)-methylamino]-1-[(2R)-2-hydroxy-2-phenylethyl]benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 91481172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).