3-[1-(2-methyl-5-methylsulfanylbenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one

C21H23N3O2S — CID 52559061

IUPAC3-[1-(2-methyl-5-methylsulfanylbenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCSc1ccc(C)c(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1
InChIInChI=1S/C21H23N3O2S/c1-14-7-8-16(27-2)13-17(14)20(25)23-11-9-15(10-12-23)24-19-6-4-3-5-18(19)22-21(24)26/h3-8,13,15H,9-12H2,1-2H3,(H,22,26)
InChIKeyBDORVPFLAOTWDU-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.84
Rot. Bonds3

About 3-[1-(2-methyl-5-methylsulfanylbenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-(2-methyl-5-methylsulfanylbenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 52559061) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-[1-(2-methyl-5-methylsulfanylbenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-(2-methyl-5-methylsulfanylbenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID52559061
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name3-[1-(2-methyl-5-methylsulfanylbenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCSc1ccc(C)c(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1
InChIInChI=1S/C21H23N3O2S/c1-14-7-8-16(27-2)13-17(14)20(25)23-11-9-15(10-12-23)24-19-6-4-3-5-18(19)22-21(24)26/h3-8,13,15H,9-12H2,1-2H3,(H,22,26)
InChIKeyBDORVPFLAOTWDU-UHFFFAOYSA-N
XLogP3.84
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methylsulfanylphenyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 3835544
3-[1-(2-bromobenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 44756975
3-[1-(4-fluorobenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 24735719
3-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 44757507
3-[1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 46407972
N-(2-methylsulfanylphenyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 24735703
3-[1-(4-chlorobenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 27184460
3-[1-(4-propan-2-ylbenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 55431766
N-(2-methylphenyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 20605984
3-[1-[1-(4-fluorobenzoyl)piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 21471689
methyl 3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanoate
CID 134069333
3-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 24735717

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methyl-5-methylsulfanylbenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-(2-methyl-5-methylsulfanylbenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one (CID 52559061) is 3-[1-(2-methyl-5-methylsulfanylbenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-(2-methyl-5-methylsulfanylbenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-(2-methyl-5-methylsulfanylbenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one is CSc1ccc(C)c(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1.
What is the InChIKey of 3-[1-(2-methyl-5-methylsulfanylbenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is BDORVPFLAOTWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-14-7-8-16(27-2)13-17(14)20(25)23-11-9-15(10-12-23)24-19-6-4-3-5-18(19)22-21(24)26/h3-8,13,15H,9-12H2,1-2H3,(H,22,26).
What are the key properties of 3-[1-(2-methyl-5-methylsulfanylbenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-(2-methyl-5-methylsulfanylbenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 381.50 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methyl-5-methylsulfanylbenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 52559061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).