6-oxo-N-(3-phenylsulfanylpropyl)-1H-pyridine-3-carboxamide

C15H16N2O2S — CID 17401617

IUPAC6-oxo-N-(3-phenylsulfanylpropyl)-1H-pyridine-3-carboxamide
SMILESO=C(NCCCSc1ccccc1)c1ccc(=O)[nH]c1
InChIInChI=1S/C15H16N2O2S/c18-14-8-7-12(11-17-14)15(19)16-9-4-10-20-13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10H2,(H,16,19)(H,17,18)
InChIKeyHIMDEOUEWHSZEQ-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.29
Rot. Bonds6

About 6-oxo-N-(3-phenylsulfanylpropyl)-1H-pyridine-3-carboxamide

6-oxo-N-(3-phenylsulfanylpropyl)-1H-pyridine-3-carboxamide (PubChem CID 17401617) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 6-oxo-N-(3-phenylsulfanylpropyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name6-oxo-N-(3-phenylsulfanylpropyl)-1H-pyridine-3-carboxamide
PubChem CID17401617
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name6-oxo-N-(3-phenylsulfanylpropyl)-1H-pyridine-3-carboxamide
SMILESO=C(NCCCSc1ccccc1)c1ccc(=O)[nH]c1
InChIInChI=1S/C15H16N2O2S/c18-14-8-7-12(11-17-14)15(19)16-9-4-10-20-13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10H2,(H,16,19)(H,17,18)
InChIKeyHIMDEOUEWHSZEQ-UHFFFAOYSA-N
XLogP2.29
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.29
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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Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-(3-phenylsulfanylpropyl)-1H-pyridine-3-carboxamide?
The IUPAC name of 6-oxo-N-(3-phenylsulfanylpropyl)-1H-pyridine-3-carboxamide (CID 17401617) is 6-oxo-N-(3-phenylsulfanylpropyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for 6-oxo-N-(3-phenylsulfanylpropyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for 6-oxo-N-(3-phenylsulfanylpropyl)-1H-pyridine-3-carboxamide is O=C(NCCCSc1ccccc1)c1ccc(=O)[nH]c1.
What is the InChIKey of 6-oxo-N-(3-phenylsulfanylpropyl)-1H-pyridine-3-carboxamide?
The InChIKey is HIMDEOUEWHSZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c18-14-8-7-12(11-17-14)15(19)16-9-4-10-20-13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10H2,(H,16,19)(H,17,18).
What are the key properties of 6-oxo-N-(3-phenylsulfanylpropyl)-1H-pyridine-3-carboxamide?
6-oxo-N-(3-phenylsulfanylpropyl)-1H-pyridine-3-carboxamide has a molecular weight of 288.37 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-N-(3-phenylsulfanylpropyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 17401617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).