1-(3-benzylsulfanylpropanoyl)piperidine-4-carboxamide

C16H22N2O2S — CID 6463287

IUPAC1-(3-benzylsulfanylpropanoyl)piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)CCSCc2ccccc2)CC1
InChIInChI=1S/C16H22N2O2S/c17-16(20)14-6-9-18(10-7-14)15(19)8-11-21-12-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H2,17,20)
InChIKeyGKLLIGQATZULEW-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.03
Rot. Bonds6

About 1-(3-benzylsulfanylpropanoyl)piperidine-4-carboxamide

1-(3-benzylsulfanylpropanoyl)piperidine-4-carboxamide (PubChem CID 6463287) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-(3-benzylsulfanylpropanoyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-benzylsulfanylpropanoyl)piperidine-4-carboxamide
PubChem CID6463287
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name1-(3-benzylsulfanylpropanoyl)piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)CCSCc2ccccc2)CC1
InChIInChI=1S/C16H22N2O2S/c17-16(20)14-6-9-18(10-7-14)15(19)8-11-21-12-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H2,17,20)
InChIKeyGKLLIGQATZULEW-UHFFFAOYSA-N
XLogP2.03
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfanylpropanoyl)piperidine-4-carboxamide?
The IUPAC name of 1-(3-benzylsulfanylpropanoyl)piperidine-4-carboxamide (CID 6463287) is 1-(3-benzylsulfanylpropanoyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(3-benzylsulfanylpropanoyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(3-benzylsulfanylpropanoyl)piperidine-4-carboxamide is NC(=O)C1CCN(C(=O)CCSCc2ccccc2)CC1.
What is the InChIKey of 1-(3-benzylsulfanylpropanoyl)piperidine-4-carboxamide?
The InChIKey is GKLLIGQATZULEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c17-16(20)14-6-9-18(10-7-14)15(19)8-11-21-12-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H2,17,20).
What are the key properties of 1-(3-benzylsulfanylpropanoyl)piperidine-4-carboxamide?
1-(3-benzylsulfanylpropanoyl)piperidine-4-carboxamide has a molecular weight of 306.43 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylsulfanylpropanoyl)piperidine-4-carboxamide is sourced from PubChem (CID 6463287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).