(3S)-1-(6-methyl-1H-benzimidazol-2-yl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide

C20H30N4OS — CID 92876925

IUPAC(3S)-1-(6-methyl-1H-benzimidazol-2-yl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide
SMILESCCCSCCCNC(=O)[C@H]1CCCN(c2nc3ccc(C)cc3[nH]2)C1
InChIInChI=1S/C20H30N4OS/c1-3-11-26-12-5-9-21-19(25)16-6-4-10-24(14-16)20-22-17-8-7-15(2)13-18(17)23-20/h7-8,13,16H,3-6,9-12,14H2,1-2H3,(H,21,25)(H,22,23)/t16-/m0/s1
InChIKeySODVOIGLBKBADS-INIZCTEOSA-N
MW374.55 g/mol
LogP3.74
Rot. Bonds8

About (3S)-1-(6-methyl-1H-benzimidazol-2-yl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide

(3S)-1-(6-methyl-1H-benzimidazol-2-yl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide (PubChem CID 92876925) has the molecular formula C20H30N4OS and a molecular weight of 374.55 g/mol. Its IUPAC name is (3S)-1-(6-methyl-1H-benzimidazol-2-yl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(6-methyl-1H-benzimidazol-2-yl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide
PubChem CID92876925
Molecular FormulaC20H30N4OS
Molecular Weight374.55 g/mol
Exact Mass374.21
IUPAC Name(3S)-1-(6-methyl-1H-benzimidazol-2-yl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide
SMILESCCCSCCCNC(=O)[C@H]1CCCN(c2nc3ccc(C)cc3[nH]2)C1
InChIInChI=1S/C20H30N4OS/c1-3-11-26-12-5-9-21-19(25)16-6-4-10-24(14-16)20-22-17-8-7-15(2)13-18(17)23-20/h7-8,13,16H,3-6,9-12,14H2,1-2H3,(H,21,25)(H,22,23)/t16-/m0/s1
InChIKeySODVOIGLBKBADS-INIZCTEOSA-N
XLogP3.74
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 53.74
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-(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-bromo-1H-benzimidazol-2-yl)-N-butylpiperidine-3-carboxamide
CID 92876535
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide
CID 46359288
(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide
CID 92876835
(3S)-1-(6-methyl-1H-benzimidazol-2-yl)-N-[2-(5-methyl-1H-indol-3-yl)ethyl]piperidine-3-carboxamide
CID 92876891
(3S)-1-(1H-benzimidazol-2-yl)-N-propylpiperidine-3-carboxamide
CID 92716066
(3R)-1-(6-bromo-1H-benzimidazol-2-yl)-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 92876520
(3R)-N-[(2-methoxyphenyl)methyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide
CID 92876862
(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
(3S)-1-(1H-benzimidazol-2-yl)-N-(3-cyclohexylsulfanylpropyl)piperidine-3-carboxamide
CID 92716100

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(6-methyl-1H-benzimidazol-2-yl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(6-methyl-1H-benzimidazol-2-yl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide (CID 92876925) is (3S)-1-(6-methyl-1H-benzimidazol-2-yl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(6-methyl-1H-benzimidazol-2-yl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(6-methyl-1H-benzimidazol-2-yl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide is CCCSCCCNC(=O)[C@H]1CCCN(c2nc3ccc(C)cc3[nH]2)C1.
What is the InChIKey of (3S)-1-(6-methyl-1H-benzimidazol-2-yl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide?
The InChIKey is SODVOIGLBKBADS-INIZCTEOSA-N. The full InChI is InChI=1S/C20H30N4OS/c1-3-11-26-12-5-9-21-19(25)16-6-4-10-24(14-16)20-22-17-8-7-15(2)13-18(17)23-20/h7-8,13,16H,3-6,9-12,14H2,1-2H3,(H,21,25)(H,22,23)/t16-/m0/s1.
What are the key properties of (3S)-1-(6-methyl-1H-benzimidazol-2-yl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide?
(3S)-1-(6-methyl-1H-benzimidazol-2-yl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide has a molecular weight of 374.55 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(6-methyl-1H-benzimidazol-2-yl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide is sourced from PubChem (CID 92876925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).