2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide

C21H23N3O2S — CID 18197028

IUPAC2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
SMILESCC(=O)c1cc(C#N)c(SCC(=O)N(C)Cc2ccc(C)cc2C)nc1C
InChIInChI=1S/C21H23N3O2S/c1-13-6-7-17(14(2)8-13)11-24(5)20(26)12-27-21-18(10-22)9-19(16(4)25)15(3)23-21/h6-9H,11-12H2,1-5H3
InChIKeyZQROSBGSAMCAJG-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.83
Rot. Bonds6

About 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide

2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide (PubChem CID 18197028) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
PubChem CID18197028
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
SMILESCC(=O)c1cc(C#N)c(SCC(=O)N(C)Cc2ccc(C)cc2C)nc1C
InChIInChI=1S/C21H23N3O2S/c1-13-6-7-17(14(2)8-13)11-24(5)20(26)12-27-21-18(10-22)9-19(16(4)25)15(3)23-21/h6-9H,11-12H2,1-5H3
InChIKeyZQROSBGSAMCAJG-UHFFFAOYSA-N
XLogP3.83
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,4-dimethylphenyl)methyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide
CID 33045526
5-acetyl-2-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 2325784
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(cyclopenten-1-yl)-N-ethylacetamide
CID 18193612
5-acetyl-2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-6-methylpyridine-3-carbonitrile
CID 24675117
5-acetyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 912239
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-benzyl-N-[(1S)-1-cyclopropylethyl]acetamide
CID 37170171
tert-butyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
CID 728682
5-acetyl-6-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]pyridine-3-carbonitrile
CID 18171698
5-acetyl-2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-6-methylpyridine-3-carbonitrile
CID 51545387
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 18201845
4-[[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]benzamide
CID 2216906
2-(2-cyanophenoxy)-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide
CID 9227961

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide (CID 18197028) is 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide is CC(=O)c1cc(C#N)c(SCC(=O)N(C)Cc2ccc(C)cc2C)nc1C.
What is the InChIKey of 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide?
The InChIKey is ZQROSBGSAMCAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-13-6-7-17(14(2)8-13)11-24(5)20(26)12-27-21-18(10-22)9-19(16(4)25)15(3)23-21/h6-9H,11-12H2,1-5H3.
What are the key properties of 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide?
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-[(2,4-dimethylphenyl)methyl]-N-methylacetamide has a molecular weight of 381.50 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 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-[(2,4-dimethylphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 18197028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).