(3S)-1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-3-carboxamide

C17H25N3O2S — CID 8545242

IUPAC(3S)-1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-3-carboxamide
SMILESNC(=O)[C@H]1CCCN(CC(=O)NCCSCc2ccccc2)C1
InChIInChI=1S/C17H25N3O2S/c18-17(22)15-7-4-9-20(11-15)12-16(21)19-8-10-23-13-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H2,18,22)(H,19,21)/t15-/m0/s1
InChIKeyJRGHGVYTAGRSEE-HNNXBMFYSA-N
MW335.47 g/mol
LogP1.23
Rot. Bonds8

About (3S)-1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-3-carboxamide

(3S)-1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-3-carboxamide (PubChem CID 8545242) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is (3S)-1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-3-carboxamide
PubChem CID8545242
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name(3S)-1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-3-carboxamide
SMILESNC(=O)[C@H]1CCCN(CC(=O)NCCSCc2ccccc2)C1
InChIInChI=1S/C17H25N3O2S/c18-17(22)15-7-4-9-20(11-15)12-16(21)19-8-10-23-13-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H2,18,22)(H,19,21)/t15-/m0/s1
InChIKeyJRGHGVYTAGRSEE-HNNXBMFYSA-N
XLogP1.23
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-4-carboxylate
CID 8754615
1-[2-(2-hydroxyethylamino)-2-oxoethyl]piperidine-3-carboxamide
CID 43509608
N-(2-benzylsulfanylethyl)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43920746
(3R)-1-[2-oxo-2-(4-phenylanilino)ethyl]piperidine-3-carboxamide
CID 9306022
(3S)-1-(2-phenylethyl)piperidine-3-carboxamide
CID 782930
(3S)-1-[2-(2-fluoroanilino)-2-oxoethyl]piperidine-3-carboxamide
CID 9305796
ethyl (3S)-1-[2-(benzylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 8532808
(3R)-1-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]piperidine-3-carboxamide
CID 9306106
1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperidine-3-carboxamide
CID 78913114
N-(2-benzylsulfanylethyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930359
1-[(4-chlorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 43920787
(3S)-N-(2-benzylsulfanylethyl)-1-pyridin-2-ylpiperidine-3-carboxamide
CID 94149399

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-3-carboxamide (CID 8545242) is (3S)-1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-3-carboxamide is NC(=O)[C@H]1CCCN(CC(=O)NCCSCc2ccccc2)C1.
What is the InChIKey of (3S)-1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-3-carboxamide?
The InChIKey is JRGHGVYTAGRSEE-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c18-17(22)15-7-4-9-20(11-15)12-16(21)19-8-10-23-13-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H2,18,22)(H,19,21)/t15-/m0/s1.
What are the key properties of (3S)-1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-3-carboxamide?
(3S)-1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-3-carboxamide has a molecular weight of 335.47 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-3-carboxamide is sourced from PubChem (CID 8545242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).