(3S)-3-[(1S)-1-hydroxyethyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-1-carboxamide

C18H28N2O2S — CID 97238079

IUPAC(3S)-3-[(1S)-1-hydroxyethyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-1-carboxamide
SMILESCc1ccc(CSCCNC(=O)N2CCC[C@H]([C@H](C)O)C2)cc1
InChIInChI=1S/C18H28N2O2S/c1-14-5-7-16(8-6-14)13-23-11-9-19-18(22)20-10-3-4-17(12-20)15(2)21/h5-8,15,17,21H,3-4,9-13H2,1-2H3,(H,19,22)/t15-,17-/m0/s1
InChIKeyMZWSBADNTQRILA-RDJZCZTQSA-N
MW336.50 g/mol
LogP3.03
Rot. Bonds6

About (3S)-3-[(1S)-1-hydroxyethyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-1-carboxamide

(3S)-3-[(1S)-1-hydroxyethyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-1-carboxamide (PubChem CID 97238079) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is (3S)-3-[(1S)-1-hydroxyethyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[(1S)-1-hydroxyethyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-1-carboxamide
PubChem CID97238079
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name(3S)-3-[(1S)-1-hydroxyethyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-1-carboxamide
SMILESCc1ccc(CSCCNC(=O)N2CCC[C@H]([C@H](C)O)C2)cc1
InChIInChI=1S/C18H28N2O2S/c1-14-5-7-16(8-6-14)13-23-11-9-19-18(22)20-10-3-4-17(12-20)15(2)21/h5-8,15,17,21H,3-4,9-13H2,1-2H3,(H,19,22)/t15-,17-/m0/s1
InChIKeyMZWSBADNTQRILA-RDJZCZTQSA-N
XLogP3.03
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 53.03
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

4-(1-hydroxyethyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-1-carboxamide
CID 111437983
N-[2-(4-chlorophenyl)sulfanylethyl]-3-(1-hydroxyethyl)piperidine-1-carboxamide
CID 75386473
(3S)-N-[2-(3,5-dimethylphenoxy)ethyl]-3-[(1S)-1-hydroxyethyl]piperidine-1-carboxamide
CID 97238091
(3R)-N-[2-(3,5-dichlorophenyl)ethyl]-3-[(1R)-1-hydroxyethyl]piperidine-1-carboxamide
CID 97238094
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
CID 78804949
1-[(4-chlorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 43920787
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 27990969
3-(1-hydroxyethyl)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]piperidine-1-carboxamide
CID 110028358
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide
CID 119271907
1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929258
1-cyclopentyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 55381016
(3R)-N-[(2R)-4-(3,4-difluorophenyl)butan-2-yl]-3-[(1S)-1-hydroxyethyl]piperidine-1-carboxamide
CID 98852154

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-1-hydroxyethyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-1-carboxamide?
The IUPAC name of (3S)-3-[(1S)-1-hydroxyethyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-1-carboxamide (CID 97238079) is (3S)-3-[(1S)-1-hydroxyethyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[(1S)-1-hydroxyethyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-1-carboxamide?
The canonical SMILES for (3S)-3-[(1S)-1-hydroxyethyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-1-carboxamide is Cc1ccc(CSCCNC(=O)N2CCC[C@H]([C@H](C)O)C2)cc1.
What is the InChIKey of (3S)-3-[(1S)-1-hydroxyethyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-1-carboxamide?
The InChIKey is MZWSBADNTQRILA-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-14-5-7-16(8-6-14)13-23-11-9-19-18(22)20-10-3-4-17(12-20)15(2)21/h5-8,15,17,21H,3-4,9-13H2,1-2H3,(H,19,22)/t15-,17-/m0/s1.
What are the key properties of (3S)-3-[(1S)-1-hydroxyethyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-1-carboxamide?
(3S)-3-[(1S)-1-hydroxyethyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-1-carboxamide has a molecular weight of 336.50 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-1-hydroxyethyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 97238079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).