(3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide

C21H23BrN4O — CID 92876557

IUPAC(3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1ccccc1CNC(=O)[C@H]1CCCN(c2nc3ccc(Br)cc3[nH]2)C1
InChIInChI=1S/C21H23BrN4O/c1-14-5-2-3-6-15(14)12-23-20(27)16-7-4-10-26(13-16)21-24-18-9-8-17(22)11-19(18)25-21/h2-3,5-6,8-9,11,16H,4,7,10,12-13H2,1H3,(H,23,27)(H,24,25)/t16-/m0/s1
InChIKeyBNTLSWVOCNLKJK-INIZCTEOSA-N
MW427.35 g/mol
LogP4.17
Rot. Bonds4

About (3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide

(3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92876557) has the molecular formula C21H23BrN4O and a molecular weight of 427.35 g/mol. Its IUPAC name is (3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
PubChem CID92876557
Molecular FormulaC21H23BrN4O
Molecular Weight427.35 g/mol
Exact Mass426.11
IUPAC Name(3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1ccccc1CNC(=O)[C@H]1CCCN(c2nc3ccc(Br)cc3[nH]2)C1
InChIInChI=1S/C21H23BrN4O/c1-14-5-2-3-6-15(14)12-23-20(27)16-7-4-10-26(13-16)21-24-18-9-8-17(22)11-19(18)25-21/h2-3,5-6,8-9,11,16H,4,7,10,12-13H2,1H3,(H,23,27)(H,24,25)/t16-/m0/s1
InChIKeyBNTLSWVOCNLKJK-INIZCTEOSA-N
XLogP4.17
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-bromo-1H-benzimidazol-2-yl)-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 46359100
(3S)-1-(1H-benzimidazol-2-yl)-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 92876805
1-(6-bromo-1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-3-carboxamide
CID 46359098
(3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-butylpiperidine-3-carboxamide
CID 92876535
(3R)-1-(6-bromo-1H-benzimidazol-2-yl)-N-[(3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 92876558
(3R)-N-[(2-methoxyphenyl)methyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide
CID 92876862
(3R)-1-(6-bromo-1H-benzimidazol-2-yl)-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 92876520
(3S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide
CID 92876919
(3R)-N-[(2,5-dimethoxyphenyl)methyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide
CID 92876918
1-(4-methyl-3-oxoquinoxalin-2-yl)-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 53070339
(3R)-1-(1H-benzimidazol-2-yl)-N-[(4-ethylphenyl)methyl]piperidine-3-carboxamide
CID 92876810
(3R)-1-(1H-benzimidazol-2-yl)-N-[(5-methylfuran-2-yl)methyl]piperidine-3-carboxamide
CID 92876734

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide (CID 92876557) is (3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide is Cc1ccccc1CNC(=O)[C@H]1CCCN(c2nc3ccc(Br)cc3[nH]2)C1.
What is the InChIKey of (3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is BNTLSWVOCNLKJK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23BrN4O/c1-14-5-2-3-6-15(14)12-23-20(27)16-7-4-10-26(13-16)21-24-18-9-8-17(22)11-19(18)25-21/h2-3,5-6,8-9,11,16H,4,7,10,12-13H2,1H3,(H,23,27)(H,24,25)/t16-/m0/s1.
What are the key properties of (3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 427.35 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92876557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).