(3S,5R)-5-methyl-1-[2-(2-methylsulfanylphenyl)acetyl]piperidine-3-carboxamide

C16H22N2O2S — CID 172908617

IUPAC(3S,5R)-5-methyl-1-[2-(2-methylsulfanylphenyl)acetyl]piperidine-3-carboxamide
SMILESCSc1ccccc1CC(=O)N1C[C@H](C)C[C@H](C(N)=O)C1
InChIInChI=1S/C16H22N2O2S/c1-11-7-13(16(17)20)10-18(9-11)15(19)8-12-5-3-4-6-14(12)21-2/h3-6,11,13H,7-10H2,1-2H3,(H2,17,20)/t11-,13+/m1/s1
InChIKeyKCUWPJSIVYQWJM-YPMHNXCESA-N
MW306.43 g/mol
LogP1.92
Rot. Bonds4

About (3S,5R)-5-methyl-1-[2-(2-methylsulfanylphenyl)acetyl]piperidine-3-carboxamide

(3S,5R)-5-methyl-1-[2-(2-methylsulfanylphenyl)acetyl]piperidine-3-carboxamide (PubChem CID 172908617) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is (3S,5R)-5-methyl-1-[2-(2-methylsulfanylphenyl)acetyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-5-methyl-1-[2-(2-methylsulfanylphenyl)acetyl]piperidine-3-carboxamide
PubChem CID172908617
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name(3S,5R)-5-methyl-1-[2-(2-methylsulfanylphenyl)acetyl]piperidine-3-carboxamide
SMILESCSc1ccccc1CC(=O)N1C[C@H](C)C[C@H](C(N)=O)C1
InChIInChI=1S/C16H22N2O2S/c1-11-7-13(16(17)20)10-18(9-11)15(19)8-12-5-3-4-6-14(12)21-2/h3-6,11,13H,7-10H2,1-2H3,(H2,17,20)/t11-,13+/m1/s1
InChIKeyKCUWPJSIVYQWJM-YPMHNXCESA-N
XLogP1.92
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-methyl-1-[2-(2-methylsulfanylphenyl)acetyl]piperidine-3-carboxamide?
The IUPAC name of (3S,5R)-5-methyl-1-[2-(2-methylsulfanylphenyl)acetyl]piperidine-3-carboxamide (CID 172908617) is (3S,5R)-5-methyl-1-[2-(2-methylsulfanylphenyl)acetyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S,5R)-5-methyl-1-[2-(2-methylsulfanylphenyl)acetyl]piperidine-3-carboxamide?
The canonical SMILES for (3S,5R)-5-methyl-1-[2-(2-methylsulfanylphenyl)acetyl]piperidine-3-carboxamide is CSc1ccccc1CC(=O)N1C[C@H](C)C[C@H](C(N)=O)C1.
What is the InChIKey of (3S,5R)-5-methyl-1-[2-(2-methylsulfanylphenyl)acetyl]piperidine-3-carboxamide?
The InChIKey is KCUWPJSIVYQWJM-YPMHNXCESA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-11-7-13(16(17)20)10-18(9-11)15(19)8-12-5-3-4-6-14(12)21-2/h3-6,11,13H,7-10H2,1-2H3,(H2,17,20)/t11-,13+/m1/s1.
What are the key properties of (3S,5R)-5-methyl-1-[2-(2-methylsulfanylphenyl)acetyl]piperidine-3-carboxamide?
(3S,5R)-5-methyl-1-[2-(2-methylsulfanylphenyl)acetyl]piperidine-3-carboxamide has a molecular weight of 306.43 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-methyl-1-[2-(2-methylsulfanylphenyl)acetyl]piperidine-3-carboxamide is sourced from PubChem (CID 172908617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).