2-[4-(4H-azepine-7-carbonylamino)phenyl]-N-cycloheptyl-3H-benzimidazole-5-carboxamide

C28H29N5O2 — CID 142169309

IUPAC2-[4-(4H-azepine-7-carbonylamino)phenyl]-N-cycloheptyl-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccc(C(=O)NC4CCCCCC4)cc3[nH]2)cc1)C1=NC=CCC=C1
InChIInChI=1S/C28H29N5O2/c34-27(30-21-8-4-1-2-5-9-21)20-13-16-23-25(18-20)33-26(32-23)19-11-14-22(15-12-19)31-28(35)24-10-6-3-7-17-29-24/h6-7,10-18,21H,1-5,8-9H2,(H,30,34)(H,31,35)(H,32,33)
InChIKeyOTJDXCDIEVDXSD-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.54
Rot. Bonds5

About 2-[4-(4H-azepine-7-carbonylamino)phenyl]-N-cycloheptyl-3H-benzimidazole-5-carboxamide

2-[4-(4H-azepine-7-carbonylamino)phenyl]-N-cycloheptyl-3H-benzimidazole-5-carboxamide (PubChem CID 142169309) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[4-(4H-azepine-7-carbonylamino)phenyl]-N-cycloheptyl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-(4H-azepine-7-carbonylamino)phenyl]-N-cycloheptyl-3H-benzimidazole-5-carboxamide
PubChem CID142169309
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC Name2-[4-(4H-azepine-7-carbonylamino)phenyl]-N-cycloheptyl-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccc(C(=O)NC4CCCCCC4)cc3[nH]2)cc1)C1=NC=CCC=C1
InChIInChI=1S/C28H29N5O2/c34-27(30-21-8-4-1-2-5-9-21)20-13-16-23-25(18-20)33-26(32-23)19-11-14-22(15-12-19)31-28(35)24-10-6-3-7-17-29-24/h6-7,10-18,21H,1-5,8-9H2,(H,30,34)(H,31,35)(H,32,33)
InChIKeyOTJDXCDIEVDXSD-UHFFFAOYSA-N
XLogP5.54
TPSA99.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-benzamidophenyl)-N-cyclohexyl-3H-benzimidazole-5-carboxamide
CID 10274855
N-cyclooctyl-2-[4-[[4-(methoxyamino)benzoyl]amino]phenyl]-3H-benzimidazole-5-carboxamide
CID 142169238
2-(4-aminophenyl)-N-cyclohexyl-3H-benzimidazole-5-carboxamide
CID 11359566
N-[4-[6-(cyclopentylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 20740131
N-cyclopentyl-2-[4-[[2-(fluoromethyl)cyclohexanecarbonyl]amino]phenyl]-3H-benzimidazole-5-carboxamide
CID 71169804
N-cyclooctyl-4-[6-(cyclopentanecarbonylamino)-1H-benzimidazol-2-yl]benzamide
CID 142169240
N-cyclohexyl-2-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide
CID 11451364
N-cyclopentyl-2-[4-[(2-phenylcyclopropanecarbonyl)amino]phenyl]-3H-benzimidazole-5-carboxamide
CID 20740126
N-(2-adamantyl)-2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide
CID 20740045
2-[4-(cyclohexylcarbamoyl)phenyl]-N-(2-methylcyclohexyl)-3H-benzimidazole-5-carboxamide
CID 20739970
N-(4-fluorophenyl)-2-[4-[(4-methylcyclohexyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 20740081
N-[2-[4-(cycloheptylcarbamoyl)phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 10276939

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4H-azepine-7-carbonylamino)phenyl]-N-cycloheptyl-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-(4H-azepine-7-carbonylamino)phenyl]-N-cycloheptyl-3H-benzimidazole-5-carboxamide (CID 142169309) is 2-[4-(4H-azepine-7-carbonylamino)phenyl]-N-cycloheptyl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-(4H-azepine-7-carbonylamino)phenyl]-N-cycloheptyl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-(4H-azepine-7-carbonylamino)phenyl]-N-cycloheptyl-3H-benzimidazole-5-carboxamide is O=C(Nc1ccc(-c2nc3ccc(C(=O)NC4CCCCCC4)cc3[nH]2)cc1)C1=NC=CCC=C1.
What is the InChIKey of 2-[4-(4H-azepine-7-carbonylamino)phenyl]-N-cycloheptyl-3H-benzimidazole-5-carboxamide?
The InChIKey is OTJDXCDIEVDXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2/c34-27(30-21-8-4-1-2-5-9-21)20-13-16-23-25(18-20)33-26(32-23)19-11-14-22(15-12-19)31-28(35)24-10-6-3-7-17-29-24/h6-7,10-18,21H,1-5,8-9H2,(H,30,34)(H,31,35)(H,32,33).
What are the key properties of 2-[4-(4H-azepine-7-carbonylamino)phenyl]-N-cycloheptyl-3H-benzimidazole-5-carboxamide?
2-[4-(4H-azepine-7-carbonylamino)phenyl]-N-cycloheptyl-3H-benzimidazole-5-carboxamide has a molecular weight of 467.57 g/mol, XLogP of 5.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4H-azepine-7-carbonylamino)phenyl]-N-cycloheptyl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 142169309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).