N-[2-(4-chlorophenyl)sulfanylethyl]-3-(1-hydroxyethyl)piperidine-1-carboxamide

C16H23ClN2O2S — CID 75386473

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-3-(1-hydroxyethyl)piperidine-1-carboxamide
SMILESCC(O)C1CCCN(C(=O)NCCSc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H23ClN2O2S/c1-12(20)13-3-2-9-19(11-13)16(21)18-8-10-22-15-6-4-14(17)5-7-15/h4-7,12-13,20H,2-3,8-11H2,1H3,(H,18,21)
InChIKeyNVPWKDWLXVMFQU-UHFFFAOYSA-N
MW342.89 g/mol
LogP3.23
Rot. Bonds5

About N-[2-(4-chlorophenyl)sulfanylethyl]-3-(1-hydroxyethyl)piperidine-1-carboxamide

N-[2-(4-chlorophenyl)sulfanylethyl]-3-(1-hydroxyethyl)piperidine-1-carboxamide (PubChem CID 75386473) has the molecular formula C16H23ClN2O2S and a molecular weight of 342.89 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-3-(1-hydroxyethyl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-3-(1-hydroxyethyl)piperidine-1-carboxamide
PubChem CID75386473
Molecular FormulaC16H23ClN2O2S
Molecular Weight342.89 g/mol
Exact Mass342.12
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-3-(1-hydroxyethyl)piperidine-1-carboxamide
SMILESCC(O)C1CCCN(C(=O)NCCSc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H23ClN2O2S/c1-12(20)13-3-2-9-19(11-13)16(21)18-8-10-22-15-6-4-14(17)5-7-15/h4-7,12-13,20H,2-3,8-11H2,1H3,(H,18,21)
InChIKeyNVPWKDWLXVMFQU-UHFFFAOYSA-N
XLogP3.23
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.89
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)sulfanyl-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 115966123
(3R)-N-[2-(3,5-dichlorophenyl)ethyl]-3-[(1R)-1-hydroxyethyl]piperidine-1-carboxamide
CID 97238094
(3S)-3-[(1S)-1-hydroxyethyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-1-carboxamide
CID 97238079
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119594372
(3S)-N-[2-(3,5-dimethylphenoxy)ethyl]-3-[(1S)-1-hydroxyethyl]piperidine-1-carboxamide
CID 97238091
N-[2-(4-chlorophenoxy)ethyl]-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111437978
[1-(4-chlorophenyl)cyclobutyl]-[(3R)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]methanone
CID 70898167
4-(4-chlorophenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119488253
2-amino-N-[2-(4-chlorophenyl)sulfanylethyl]propanamide
CID 119272218
2-chloro-1-[(3R)-3-[(1R)-1-hydroxyethyl]piperidin-1-yl]ethanone
CID 129497014
(2S)-2-(4-chlorophenyl)sulfanyl-N-[2-(4-chlorophenyl)sulfanylethyl]propanamide
CID 2279323
4-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one
CID 112762882

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-3-(1-hydroxyethyl)piperidine-1-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-3-(1-hydroxyethyl)piperidine-1-carboxamide (CID 75386473) is N-[2-(4-chlorophenyl)sulfanylethyl]-3-(1-hydroxyethyl)piperidine-1-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-3-(1-hydroxyethyl)piperidine-1-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-3-(1-hydroxyethyl)piperidine-1-carboxamide is CC(O)C1CCCN(C(=O)NCCSc2ccc(Cl)cc2)C1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-3-(1-hydroxyethyl)piperidine-1-carboxamide?
The InChIKey is NVPWKDWLXVMFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2S/c1-12(20)13-3-2-9-19(11-13)16(21)18-8-10-22-15-6-4-14(17)5-7-15/h4-7,12-13,20H,2-3,8-11H2,1H3,(H,18,21).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-3-(1-hydroxyethyl)piperidine-1-carboxamide?
N-[2-(4-chlorophenyl)sulfanylethyl]-3-(1-hydroxyethyl)piperidine-1-carboxamide has a molecular weight of 342.89 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-3-(1-hydroxyethyl)piperidine-1-carboxamide is sourced from PubChem (CID 75386473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).