2-[2-oxo-2-(3-piperidin-1-ylphenyl)ethyl]sulfanyl-1H-benzimidazole-4-carboxamide

C21H22N4O2S — CID 46219277

IUPAC2-[2-oxo-2-(3-piperidin-1-ylphenyl)ethyl]sulfanyl-1H-benzimidazole-4-carboxamide
SMILESNC(=O)c1cccc2[nH]c(SCC(=O)c3cccc(N4CCCCC4)c3)nc12
InChIInChI=1S/C21H22N4O2S/c22-20(27)16-8-5-9-17-19(16)24-21(23-17)28-13-18(26)14-6-4-7-15(12-14)25-10-2-1-3-11-25/h4-9,12H,1-3,10-11,13H2,(H2,22,27)(H,23,24)
InChIKeyNRPAFWGCPNYMKW-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.63
Rot. Bonds6

About 2-[2-oxo-2-(3-piperidin-1-ylphenyl)ethyl]sulfanyl-1H-benzimidazole-4-carboxamide

2-[2-oxo-2-(3-piperidin-1-ylphenyl)ethyl]sulfanyl-1H-benzimidazole-4-carboxamide (PubChem CID 46219277) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[2-oxo-2-(3-piperidin-1-ylphenyl)ethyl]sulfanyl-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-oxo-2-(3-piperidin-1-ylphenyl)ethyl]sulfanyl-1H-benzimidazole-4-carboxamide
PubChem CID46219277
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name2-[2-oxo-2-(3-piperidin-1-ylphenyl)ethyl]sulfanyl-1H-benzimidazole-4-carboxamide
SMILESNC(=O)c1cccc2[nH]c(SCC(=O)c3cccc(N4CCCCC4)c3)nc12
InChIInChI=1S/C21H22N4O2S/c22-20(27)16-8-5-9-17-19(16)24-21(23-17)28-13-18(26)14-6-4-7-15(12-14)25-10-2-1-3-11-25/h4-9,12H,1-3,10-11,13H2,(H2,22,27)(H,23,24)
InChIKeyNRPAFWGCPNYMKW-UHFFFAOYSA-N
XLogP3.63
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-carbamoylphenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide
CID 46214081
2-[(3-fluorophenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide
CID 46216616
2-[3-(2-piperidin-1-ylethyl)phenyl]-1H-benzimidazole-4-carboxamide
CID 18676129
1-(3-piperidin-1-ylphenyl)propan-1-one;hydrochloride
CID 21114970
3-piperidin-1-ylbenzenecarbothioamide
CID 39244570
2-[4-(1,4-diazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxamide
CID 68701798
2-(1H-benzimidazol-2-ylsulfanyl)-1-(3-chlorophenyl)ethanone
CID 43218263
2-(4-cyclohexylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide
CID 18428278
2-(4-benzylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide
CID 18428214
2-amino-1H-benzimidazole-4-carboxamide
CID 10442222
2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-1H-benzimidazole-4-carboxamide
CID 68701768
2-[4-[2-(4-bromophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole-4-carboxamide
CID 18428286

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(3-piperidin-1-ylphenyl)ethyl]sulfanyl-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[2-oxo-2-(3-piperidin-1-ylphenyl)ethyl]sulfanyl-1H-benzimidazole-4-carboxamide (CID 46219277) is 2-[2-oxo-2-(3-piperidin-1-ylphenyl)ethyl]sulfanyl-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[2-oxo-2-(3-piperidin-1-ylphenyl)ethyl]sulfanyl-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[2-oxo-2-(3-piperidin-1-ylphenyl)ethyl]sulfanyl-1H-benzimidazole-4-carboxamide is NC(=O)c1cccc2[nH]c(SCC(=O)c3cccc(N4CCCCC4)c3)nc12.
What is the InChIKey of 2-[2-oxo-2-(3-piperidin-1-ylphenyl)ethyl]sulfanyl-1H-benzimidazole-4-carboxamide?
The InChIKey is NRPAFWGCPNYMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c22-20(27)16-8-5-9-17-19(16)24-21(23-17)28-13-18(26)14-6-4-7-15(12-14)25-10-2-1-3-11-25/h4-9,12H,1-3,10-11,13H2,(H2,22,27)(H,23,24).
What are the key properties of 2-[2-oxo-2-(3-piperidin-1-ylphenyl)ethyl]sulfanyl-1H-benzimidazole-4-carboxamide?
2-[2-oxo-2-(3-piperidin-1-ylphenyl)ethyl]sulfanyl-1H-benzimidazole-4-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(3-piperidin-1-ylphenyl)ethyl]sulfanyl-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 46219277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).