4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide

C22H26N4OS — CID 1430645

IUPAC4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide
SMILESCSc1ccc(NC(=O)N2CCC(c3nc4cc(C)c(C)cc4[nH]3)CC2)cc1
InChIInChI=1S/C22H26N4OS/c1-14-12-19-20(13-15(14)2)25-21(24-19)16-8-10-26(11-9-16)22(27)23-17-4-6-18(28-3)7-5-17/h4-7,12-13,16H,8-11H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyXLNYAIQNWYVXBT-UHFFFAOYSA-N
MW394.54 g/mol
LogP5.31
Rot. Bonds3

About 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide

4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide (PubChem CID 1430645) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide
PubChem CID1430645
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide
SMILESCSc1ccc(NC(=O)N2CCC(c3nc4cc(C)c(C)cc4[nH]3)CC2)cc1
InChIInChI=1S/C22H26N4OS/c1-14-12-19-20(13-15(14)2)25-21(24-19)16-8-10-26(11-9-16)22(27)23-17-4-6-18(28-3)7-5-17/h4-7,12-13,16H,8-11H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyXLNYAIQNWYVXBT-UHFFFAOYSA-N
XLogP5.31
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide
CID 43815871
4-(6-chloro-1H-benzimidazol-2-yl)-N-(4-chlorophenyl)piperidine-1-carboxamide
CID 1429871
4-(2-methylphenyl)-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide
CID 23071923
4-(6-chloro-1H-benzimidazol-2-yl)-N-phenylpiperidine-1-carboxamide
CID 1429783
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-methylpiperidine-1-carbothioamide
CID 1429964
4-(1H-benzimidazol-2-yl)-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 23605637
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2,5-dimethylphenyl)piperidine-1-carbothioamide
CID 1430280
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2,4-dimethylphenyl)piperidine-1-carbothioamide
CID 1430289
N-(4-fluorophenyl)-4-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutanamide
CID 108756922
N-(4-chlorophenyl)-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxamide
CID 3223990
4-(6-chloro-1H-benzimidazol-2-yl)-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 43815842
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2-methoxyethyl)piperidine-1-carbothioamide
CID 5017850

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide?
The IUPAC name of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide (CID 1430645) is 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide is CSc1ccc(NC(=O)N2CCC(c3nc4cc(C)c(C)cc4[nH]3)CC2)cc1.
What is the InChIKey of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide?
The InChIKey is XLNYAIQNWYVXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-14-12-19-20(13-15(14)2)25-21(24-19)16-8-10-26(11-9-16)22(27)23-17-4-6-18(28-3)7-5-17/h4-7,12-13,16H,8-11H2,1-3H3,(H,23,27)(H,24,25).
What are the key properties of 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide?
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide has a molecular weight of 394.54 g/mol, XLogP of 5.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 1430645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).