2-[[5-acetyl-3-cyano-6-methyl-4-(2-methylpropyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide

C15H21N3O2S — CID 3776285

IUPAC2-[[5-acetyl-3-cyano-6-methyl-4-(2-methylpropyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide
SMILESCC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1CC(C)C
InChIInChI=1S/C15H21N3O2S/c1-8(2)5-11-12(6-16)15(21-7-13(17)20)18-9(3)14(11)10(4)19/h8,11,18H,5,7H2,1-4H3,(H2,17,20)
InChIKeyACLLCHYLCMXCEE-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.07
Rot. Bonds6

About 2-[[5-acetyl-3-cyano-6-methyl-4-(2-methylpropyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide

2-[[5-acetyl-3-cyano-6-methyl-4-(2-methylpropyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide (PubChem CID 3776285) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-[[5-acetyl-3-cyano-6-methyl-4-(2-methylpropyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-acetyl-3-cyano-6-methyl-4-(2-methylpropyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide
PubChem CID3776285
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name2-[[5-acetyl-3-cyano-6-methyl-4-(2-methylpropyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide
SMILESCC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1CC(C)C
InChIInChI=1S/C15H21N3O2S/c1-8(2)5-11-12(6-16)15(21-7-13(17)20)18-9(3)14(11)10(4)19/h8,11,18H,5,7H2,1-4H3,(H2,17,20)
InChIKeyACLLCHYLCMXCEE-UHFFFAOYSA-N
XLogP2.07
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-acetyl-3-cyano-6-methyl-4-(2-methylpropyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-acetyl-3-cyano-6-methyl-4-(2-methylpropyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide (CID 3776285) is 2-[[5-acetyl-3-cyano-6-methyl-4-(2-methylpropyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-acetyl-3-cyano-6-methyl-4-(2-methylpropyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-acetyl-3-cyano-6-methyl-4-(2-methylpropyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide is CC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1CC(C)C.
What is the InChIKey of 2-[[5-acetyl-3-cyano-6-methyl-4-(2-methylpropyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide?
The InChIKey is ACLLCHYLCMXCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-8(2)5-11-12(6-16)15(21-7-13(17)20)18-9(3)14(11)10(4)19/h8,11,18H,5,7H2,1-4H3,(H2,17,20).
What are the key properties of 2-[[5-acetyl-3-cyano-6-methyl-4-(2-methylpropyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide?
2-[[5-acetyl-3-cyano-6-methyl-4-(2-methylpropyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide has a molecular weight of 307.42 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-acetyl-3-cyano-6-methyl-4-(2-methylpropyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3776285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).