(3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-butylpiperidine-3-carboxamide

C17H23BrN4O — CID 92876535

IUPAC(3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-butylpiperidine-3-carboxamide
SMILESCCCCNC(=O)[C@H]1CCCN(c2nc3ccc(Br)cc3[nH]2)C1
InChIInChI=1S/C17H23BrN4O/c1-2-3-8-19-16(23)12-5-4-9-22(11-12)17-20-14-7-6-13(18)10-15(14)21-17/h6-7,10,12H,2-5,8-9,11H2,1H3,(H,19,23)(H,20,21)/t12-/m0/s1
InChIKeyOVXGGJVWQQKRRV-LBPRGKRZSA-N
MW379.30 g/mol
LogP3.46
Rot. Bonds5

About (3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-butylpiperidine-3-carboxamide

(3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-butylpiperidine-3-carboxamide (PubChem CID 92876535) has the molecular formula C17H23BrN4O and a molecular weight of 379.30 g/mol. Its IUPAC name is (3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-butylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-butylpiperidine-3-carboxamide
PubChem CID92876535
Molecular FormulaC17H23BrN4O
Molecular Weight379.30 g/mol
Exact Mass378.11
IUPAC Name(3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-butylpiperidine-3-carboxamide
SMILESCCCCNC(=O)[C@H]1CCCN(c2nc3ccc(Br)cc3[nH]2)C1
InChIInChI=1S/C17H23BrN4O/c1-2-3-8-19-16(23)12-5-4-9-22(11-12)17-20-14-7-6-13(18)10-15(14)21-17/h6-7,10,12H,2-5,8-9,11H2,1H3,(H,19,23)(H,20,21)/t12-/m0/s1
InChIKeyOVXGGJVWQQKRRV-LBPRGKRZSA-N
XLogP3.46
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-butylpiperidine-3-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

(3R)-1-(6-bromo-1H-benzimidazol-2-yl)-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 92876520
1-(6-bromo-1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-3-carboxamide
CID 46359098
(3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 92876557
(3S)-1-(6-methyl-1H-benzimidazol-2-yl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide
CID 92876925
(3S)-1-(1H-benzimidazol-2-yl)-N-propylpiperidine-3-carboxamide
CID 92716066
1-(6-bromo-1H-benzimidazol-2-yl)-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 46359100
(3R)-1-(6-bromo-1H-benzimidazol-2-yl)-N-[(3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 92876558
(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 92876600
(3S)-1-(6-methyl-1H-benzimidazol-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 92876841
(3R)-1-(6-methyl-1H-benzimidazol-2-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
CID 92876876
(3S)-1-(6-methyl-1H-benzimidazol-2-yl)-N-[2-(5-methyl-1H-indol-3-yl)ethyl]piperidine-3-carboxamide
CID 92876891
(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]piperidine-3-carboxamide
CID 92876642

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-butylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-butylpiperidine-3-carboxamide (CID 92876535) is (3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-butylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-butylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-butylpiperidine-3-carboxamide is CCCCNC(=O)[C@H]1CCCN(c2nc3ccc(Br)cc3[nH]2)C1.
What is the InChIKey of (3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-butylpiperidine-3-carboxamide?
The InChIKey is OVXGGJVWQQKRRV-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23BrN4O/c1-2-3-8-19-16(23)12-5-4-9-22(11-12)17-20-14-7-6-13(18)10-15(14)21-17/h6-7,10,12H,2-5,8-9,11H2,1H3,(H,19,23)(H,20,21)/t12-/m0/s1.
What are the key properties of (3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-butylpiperidine-3-carboxamide?
(3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-butylpiperidine-3-carboxamide has a molecular weight of 379.30 g/mol, XLogP of 3.46, 5 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-butylpiperidine-3-carboxamide is sourced from PubChem (CID 92876535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).