1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxamide

C15H19ClN2O2S — CID 769766

IUPAC1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)CSCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H19ClN2O2S/c16-13-3-1-11(2-4-13)9-21-10-14(19)18-7-5-12(6-8-18)15(17)20/h1-4,12H,5-10H2,(H2,17,20)
InChIKeyVQQBXCDBOYKYKW-UHFFFAOYSA-N
MW326.85 g/mol
LogP2.30
Rot. Bonds5

About 1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxamide

1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxamide (PubChem CID 769766) has the molecular formula C15H19ClN2O2S and a molecular weight of 326.85 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxamide
PubChem CID769766
Molecular FormulaC15H19ClN2O2S
Molecular Weight326.85 g/mol
Exact Mass326.09
IUPAC Name1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)CSCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H19ClN2O2S/c16-13-3-1-11(2-4-13)9-21-10-14(19)18-7-5-12(6-8-18)15(17)20/h1-4,12H,5-10H2,(H2,17,20)
InChIKeyVQQBXCDBOYKYKW-UHFFFAOYSA-N
XLogP2.30
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone
CID 78760242
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
CID 119485442
2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119646487
(3S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 81119955
2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 112778818
1-[4-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 55588699
ethyl 1-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
CID 4269338
2-[(4-methylphenyl)methylsulfanyl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 55469908
1-[(4-chlorophenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 45109747
2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421418
2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone
CID 39566324
1-[3-(4-chlorophenyl)propanoyl]piperidine-4-carboxylic acid
CID 45341294

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxamide (CID 769766) is 1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxamide is NC(=O)C1CCN(C(=O)CSCc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxamide?
The InChIKey is VQQBXCDBOYKYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2S/c16-13-3-1-11(2-4-13)9-21-10-14(19)18-7-5-12(6-8-18)15(17)20/h1-4,12H,5-10H2,(H2,17,20).
What are the key properties of 1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxamide?
1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxamide has a molecular weight of 326.85 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 769766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).