2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide

C16H21N3O2S — CID 18201845

IUPAC2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)CSc1nc(C)c(C(C)=O)cc1C#N
InChIInChI=1S/C16H21N3O2S/c1-6-16(4,5)19-14(21)9-22-15-12(8-17)7-13(11(3)20)10(2)18-15/h7H,6,9H2,1-5H3,(H,19,21)
InChIKeyAYZSQTVJBRYBFF-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.86
Rot. Bonds6

About 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide

2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide (PubChem CID 18201845) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
PubChem CID18201845
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)CSc1nc(C)c(C(C)=O)cc1C#N
InChIInChI=1S/C16H21N3O2S/c1-6-16(4,5)19-14(21)9-22-15-12(8-17)7-13(11(3)20)10(2)18-15/h7H,6,9H2,1-5H3,(H,19,21)
InChIKeyAYZSQTVJBRYBFF-UHFFFAOYSA-N
XLogP2.86
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide?
The IUPAC name of 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide (CID 18201845) is 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide?
The canonical SMILES for 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide is CCC(C)(C)NC(=O)CSc1nc(C)c(C(C)=O)cc1C#N.
What is the InChIKey of 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide?
The InChIKey is AYZSQTVJBRYBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-6-16(4,5)19-14(21)9-22-15-12(8-17)7-13(11(3)20)10(2)18-15/h7H,6,9H2,1-5H3,(H,19,21).
What are the key properties of 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide?
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 319.43 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 18201845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).