2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-pentylacetamide

C15H21N3OS — CID 40668122

IUPAC2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-pentylacetamide
SMILESCCCCCNC(=O)CSc1nc(C)cc(C)c1C#N
InChIInChI=1S/C15H21N3OS/c1-4-5-6-7-17-14(19)10-20-15-13(9-16)11(2)8-12(3)18-15/h8H,4-7,10H2,1-3H3,(H,17,19)
InChIKeyQSXPWPMVJCDUME-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.97
Rot. Bonds7

About 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-pentylacetamide

2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-pentylacetamide (PubChem CID 40668122) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-pentylacetamide.

Molecular Properties

Compound Name2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-pentylacetamide
PubChem CID40668122
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-pentylacetamide
SMILESCCCCCNC(=O)CSc1nc(C)cc(C)c1C#N
InChIInChI=1S/C15H21N3OS/c1-4-5-6-7-17-14(19)10-20-15-13(9-16)11(2)8-12(3)18-15/h8H,4-7,10H2,1-3H3,(H,17,19)
InChIKeyQSXPWPMVJCDUME-UHFFFAOYSA-N
XLogP2.97
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-pentylacetamide?
The IUPAC name of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-pentylacetamide (CID 40668122) is 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-pentylacetamide.
What is the SMILES notation for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-pentylacetamide?
The canonical SMILES for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-pentylacetamide is CCCCCNC(=O)CSc1nc(C)cc(C)c1C#N.
What is the InChIKey of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-pentylacetamide?
The InChIKey is QSXPWPMVJCDUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-4-5-6-7-17-14(19)10-20-15-13(9-16)11(2)8-12(3)18-15/h8H,4-7,10H2,1-3H3,(H,17,19).
What are the key properties of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-pentylacetamide?
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-pentylacetamide has a molecular weight of 291.42 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-pentylacetamide is sourced from PubChem (CID 40668122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).