(3S)-1-(1H-benzimidazol-2-yl)-N-(3-cyclohexylsulfanylpropyl)piperidine-3-carboxamide

C22H32N4OS — CID 92716100

IUPAC(3S)-1-(1H-benzimidazol-2-yl)-N-(3-cyclohexylsulfanylpropyl)piperidine-3-carboxamide
SMILESO=C(NCCCSC1CCCCC1)[C@H]1CCCN(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C22H32N4OS/c27-21(23-13-7-15-28-18-9-2-1-3-10-18)17-8-6-14-26(16-17)22-24-19-11-4-5-12-20(19)25-22/h4-5,11-12,17-18H,1-3,6-10,13-16H2,(H,23,27)(H,24,25)/t17-/m0/s1
InChIKeyOVULJIJISYHDOM-KRWDZBQOSA-N
MW400.59 g/mol
LogP4.35
Rot. Bonds7

About (3S)-1-(1H-benzimidazol-2-yl)-N-(3-cyclohexylsulfanylpropyl)piperidine-3-carboxamide

(3S)-1-(1H-benzimidazol-2-yl)-N-(3-cyclohexylsulfanylpropyl)piperidine-3-carboxamide (PubChem CID 92716100) has the molecular formula C22H32N4OS and a molecular weight of 400.59 g/mol. Its IUPAC name is (3S)-1-(1H-benzimidazol-2-yl)-N-(3-cyclohexylsulfanylpropyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(1H-benzimidazol-2-yl)-N-(3-cyclohexylsulfanylpropyl)piperidine-3-carboxamide
PubChem CID92716100
Molecular FormulaC22H32N4OS
Molecular Weight400.59 g/mol
Exact Mass400.23
IUPAC Name(3S)-1-(1H-benzimidazol-2-yl)-N-(3-cyclohexylsulfanylpropyl)piperidine-3-carboxamide
SMILESO=C(NCCCSC1CCCCC1)[C@H]1CCCN(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C22H32N4OS/c27-21(23-13-7-15-28-18-9-2-1-3-10-18)17-8-6-14-26(16-17)22-24-19-11-4-5-12-20(19)25-22/h4-5,11-12,17-18H,1-3,6-10,13-16H2,(H,23,27)(H,24,25)/t17-/m0/s1
InChIKeyOVULJIJISYHDOM-KRWDZBQOSA-N
XLogP4.35
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(1H-benzimidazol-2-yl)-N-propylpiperidine-3-carboxamide
CID 92716066
N-(3-cyclohexylsulfanylpropyl)-1-pyridin-2-ylpiperidine-3-carboxamide
CID 72902609
(3S)-1-(1H-benzimidazol-2-yl)-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 92876805
(3R)-1-(1H-benzimidazol-2-yl)-N-[(4-ethylphenyl)methyl]piperidine-3-carboxamide
CID 92876810
1-(1H-benzimidazol-2-yl)-N-[2-(3,5-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 140931154
(3S)-1-(6-methyl-1H-benzimidazol-2-yl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide
CID 92876925
1-(1H-benzimidazol-2-yl)-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
CID 46358989
(3R)-1-(1H-benzimidazol-2-yl)-N-[(5-methylfuran-2-yl)methyl]piperidine-3-carboxamide
CID 92876734
(3S)-1-(6-methyl-1H-benzimidazol-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 92876841
(3S)-1-(6-bromo-1H-benzimidazol-2-yl)-N-butylpiperidine-3-carboxamide
CID 92876535
(3R)-1-(1H-benzimidazol-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 92876760
1-(6-bromo-1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-3-carboxamide
CID 46359098

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1H-benzimidazol-2-yl)-N-(3-cyclohexylsulfanylpropyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(1H-benzimidazol-2-yl)-N-(3-cyclohexylsulfanylpropyl)piperidine-3-carboxamide (CID 92716100) is (3S)-1-(1H-benzimidazol-2-yl)-N-(3-cyclohexylsulfanylpropyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(1H-benzimidazol-2-yl)-N-(3-cyclohexylsulfanylpropyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(1H-benzimidazol-2-yl)-N-(3-cyclohexylsulfanylpropyl)piperidine-3-carboxamide is O=C(NCCCSC1CCCCC1)[C@H]1CCCN(c2nc3ccccc3[nH]2)C1.
What is the InChIKey of (3S)-1-(1H-benzimidazol-2-yl)-N-(3-cyclohexylsulfanylpropyl)piperidine-3-carboxamide?
The InChIKey is OVULJIJISYHDOM-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H32N4OS/c27-21(23-13-7-15-28-18-9-2-1-3-10-18)17-8-6-14-26(16-17)22-24-19-11-4-5-12-20(19)25-22/h4-5,11-12,17-18H,1-3,6-10,13-16H2,(H,23,27)(H,24,25)/t17-/m0/s1.
What are the key properties of (3S)-1-(1H-benzimidazol-2-yl)-N-(3-cyclohexylsulfanylpropyl)piperidine-3-carboxamide?
(3S)-1-(1H-benzimidazol-2-yl)-N-(3-cyclohexylsulfanylpropyl)piperidine-3-carboxamide has a molecular weight of 400.59 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1H-benzimidazol-2-yl)-N-(3-cyclohexylsulfanylpropyl)piperidine-3-carboxamide is sourced from PubChem (CID 92716100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).