(3S)-1-(5-chloro-2-methoxybenzoyl)-N-(1-sulfanylethyl)piperidine-3-carboxamide

C16H21ClN2O3S — CID 145184497

IUPAC(3S)-1-(5-chloro-2-methoxybenzoyl)-N-(1-sulfanylethyl)piperidine-3-carboxamide
SMILESCOc1ccc(Cl)cc1C(=O)N1CCC[C@H](C(=O)NC(C)S)C1
InChIInChI=1S/C16H21ClN2O3S/c1-10(23)18-15(20)11-4-3-7-19(9-11)16(21)13-8-12(17)5-6-14(13)22-2/h5-6,8,10-11,23H,3-4,7,9H2,1-2H3,(H,18,20)/t10?,11-/m0/s1
InChIKeyAOUUYEZDQYKFRT-DTIOYNMSSA-N
MW356.88 g/mol
LogP2.59
Rot. Bonds4

About (3S)-1-(5-chloro-2-methoxybenzoyl)-N-(1-sulfanylethyl)piperidine-3-carboxamide

(3S)-1-(5-chloro-2-methoxybenzoyl)-N-(1-sulfanylethyl)piperidine-3-carboxamide (PubChem CID 145184497) has the molecular formula C16H21ClN2O3S and a molecular weight of 356.88 g/mol. Its IUPAC name is (3S)-1-(5-chloro-2-methoxybenzoyl)-N-(1-sulfanylethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(5-chloro-2-methoxybenzoyl)-N-(1-sulfanylethyl)piperidine-3-carboxamide
PubChem CID145184497
Molecular FormulaC16H21ClN2O3S
Molecular Weight356.88 g/mol
Exact Mass356.10
IUPAC Name(3S)-1-(5-chloro-2-methoxybenzoyl)-N-(1-sulfanylethyl)piperidine-3-carboxamide
SMILESCOc1ccc(Cl)cc1C(=O)N1CCC[C@H](C(=O)NC(C)S)C1
InChIInChI=1S/C16H21ClN2O3S/c1-10(23)18-15(20)11-4-3-7-19(9-11)16(21)13-8-12(17)5-6-14(13)22-2/h5-6,8,10-11,23H,3-4,7,9H2,1-2H3,(H,18,20)/t10?,11-/m0/s1
InChIKeyAOUUYEZDQYKFRT-DTIOYNMSSA-N
XLogP2.59
TPSA58.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3S)-1-(5-chloro-2-methoxybenzoyl)-N-(1-sulfanylethyl)piperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-1-(5-chloro-2-methoxybenzoyl)-N-methylpiperidine-3-carboxamide
CID 156560476
1-(5-chloro-2-methoxybenzoyl)-N-(4,4-dimethyl-2-oxopentyl)piperidine-3-carboxamide
CID 155371251
(3-aminopiperidin-1-yl)-(5-chloro-2-methoxyphenyl)methanone;hydrochloride
CID 119380845
(2R)-1-(5-chloro-2-methoxybenzoyl)-N-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidine-2-carboxamide
CID 95159843
1-(5-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55151545
(5-chloro-2-methoxyphenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
CID 121146503
(3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 51923958
1-(5-chloro-2-propoxybenzoyl)-N-methylpiperidine-3-carboxamide
CID 71977674
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 35288880
(5-chloro-2-methoxyphenyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 121146976
1-(5-chloro-2-methoxybenzoyl)-N-[(E)-4-phenylsulfanylbut-3-enyl]piperidine-3-carboxamide
CID 153353803
(3S)-1-[5-chloro-2-(2-methoxyethoxy)benzoyl]piperidine-3-carboxylic acid
CID 120684515

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-chloro-2-methoxybenzoyl)-N-(1-sulfanylethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(5-chloro-2-methoxybenzoyl)-N-(1-sulfanylethyl)piperidine-3-carboxamide (CID 145184497) is (3S)-1-(5-chloro-2-methoxybenzoyl)-N-(1-sulfanylethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(5-chloro-2-methoxybenzoyl)-N-(1-sulfanylethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(5-chloro-2-methoxybenzoyl)-N-(1-sulfanylethyl)piperidine-3-carboxamide is COc1ccc(Cl)cc1C(=O)N1CCC[C@H](C(=O)NC(C)S)C1.
What is the InChIKey of (3S)-1-(5-chloro-2-methoxybenzoyl)-N-(1-sulfanylethyl)piperidine-3-carboxamide?
The InChIKey is AOUUYEZDQYKFRT-DTIOYNMSSA-N. The full InChI is InChI=1S/C16H21ClN2O3S/c1-10(23)18-15(20)11-4-3-7-19(9-11)16(21)13-8-12(17)5-6-14(13)22-2/h5-6,8,10-11,23H,3-4,7,9H2,1-2H3,(H,18,20)/t10?,11-/m0/s1.
What are the key properties of (3S)-1-(5-chloro-2-methoxybenzoyl)-N-(1-sulfanylethyl)piperidine-3-carboxamide?
(3S)-1-(5-chloro-2-methoxybenzoyl)-N-(1-sulfanylethyl)piperidine-3-carboxamide has a molecular weight of 356.88 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-chloro-2-methoxybenzoyl)-N-(1-sulfanylethyl)piperidine-3-carboxamide is sourced from PubChem (CID 145184497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).