3-[1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one

C24H23N3O2S2 — CID 17439879

IUPAC3-[1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=C(c1ccccc1SCc1cccs1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C24H23N3O2S2/c28-23(19-7-1-4-10-22(19)31-16-18-6-5-15-30-18)26-13-11-17(12-14-26)27-21-9-3-2-8-20(21)25-24(27)29/h1-10,15,17H,11-14,16H2,(H,25,29)
InChIKeyILIZTRYAJDNKQT-UHFFFAOYSA-N
MW449.60 g/mol
LogP5.16
Rot. Bonds5

About 3-[1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 17439879) has the molecular formula C24H23N3O2S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 3-[1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID17439879
Molecular FormulaC24H23N3O2S2
Molecular Weight449.60 g/mol
Exact Mass449.12
IUPAC Name3-[1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=C(c1ccccc1SCc1cccs1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C24H23N3O2S2/c28-23(19-7-1-4-10-22(19)31-16-18-6-5-15-30-18)26-13-11-17(12-14-26)27-21-9-3-2-8-20(21)25-24(27)29/h1-10,15,17H,11-14,16H2,(H,25,29)
InChIKeyILIZTRYAJDNKQT-UHFFFAOYSA-N
XLogP5.16
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(2-bromobenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 44756975
1,4-diazepan-1-yl-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 119416113
(4-fluorophenyl)-[4-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]methanone
CID 38388557
(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 30832846
3-[1-(4-chlorobenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 27184460
[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone
CID 119540166
3-[1-(4-propan-2-ylbenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 55431766
(3S)-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylic acid
CID 119113694
6-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175438
3-[1-[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 126772981
3-[1-(4-fluorobenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 24735719
3-[1-(2-methyl-5-methylsulfanylbenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 52559061

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 17439879) is 3-[1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=C(c1ccccc1SCc1cccs1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-[1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is ILIZTRYAJDNKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S2/c28-23(19-7-1-4-10-22(19)31-16-18-6-5-15-30-18)26-13-11-17(12-14-26)27-21-9-3-2-8-20(21)25-24(27)29/h1-10,15,17H,11-14,16H2,(H,25,29).
What are the key properties of 3-[1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 449.60 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 17439879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).