1-[2-(4-methylphenyl)sulfanylpropanoyl]piperidine-4-carboxamide

C16H22N2O2S — CID 2947690

IUPAC1-[2-(4-methylphenyl)sulfanylpropanoyl]piperidine-4-carboxamide
SMILESCc1ccc(SC(C)C(=O)N2CCC(C(N)=O)CC2)cc1
InChIInChI=1S/C16H22N2O2S/c1-11-3-5-14(6-4-11)21-12(2)16(20)18-9-7-13(8-10-18)15(17)19/h3-6,12-13H,7-10H2,1-2H3,(H2,17,19)
InChIKeyRCQTUQGMKMRSAI-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.20
Rot. Bonds4

About 1-[2-(4-methylphenyl)sulfanylpropanoyl]piperidine-4-carboxamide

1-[2-(4-methylphenyl)sulfanylpropanoyl]piperidine-4-carboxamide (PubChem CID 2947690) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)sulfanylpropanoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)sulfanylpropanoyl]piperidine-4-carboxamide
PubChem CID2947690
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name1-[2-(4-methylphenyl)sulfanylpropanoyl]piperidine-4-carboxamide
SMILESCc1ccc(SC(C)C(=O)N2CCC(C(N)=O)CC2)cc1
InChIInChI=1S/C16H22N2O2S/c1-11-3-5-14(6-4-11)21-12(2)16(20)18-9-7-13(8-10-18)15(17)19/h3-6,12-13H,7-10H2,1-2H3,(H2,17,19)
InChIKeyRCQTUQGMKMRSAI-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)sulfanylpropanoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-(4-methylphenyl)sulfanylpropanoyl]piperidine-4-carboxamide (CID 2947690) is 1-[2-(4-methylphenyl)sulfanylpropanoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(4-methylphenyl)sulfanylpropanoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(4-methylphenyl)sulfanylpropanoyl]piperidine-4-carboxamide is Cc1ccc(SC(C)C(=O)N2CCC(C(N)=O)CC2)cc1.
What is the InChIKey of 1-[2-(4-methylphenyl)sulfanylpropanoyl]piperidine-4-carboxamide?
The InChIKey is RCQTUQGMKMRSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-11-3-5-14(6-4-11)21-12(2)16(20)18-9-7-13(8-10-18)15(17)19/h3-6,12-13H,7-10H2,1-2H3,(H2,17,19).
What are the key properties of 1-[2-(4-methylphenyl)sulfanylpropanoyl]piperidine-4-carboxamide?
1-[2-(4-methylphenyl)sulfanylpropanoyl]piperidine-4-carboxamide has a molecular weight of 306.43 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)sulfanylpropanoyl]piperidine-4-carboxamide is sourced from PubChem (CID 2947690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).