5-acetyl-2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-6-methylpyridine-3-carbonitrile

C21H19N3O2S — CID 24675117

IUPAC5-acetyl-2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-6-methylpyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCc2coc(-c3ccc(C)cc3C)n2)nc1C
InChIInChI=1S/C21H19N3O2S/c1-12-5-6-18(13(2)7-12)20-24-17(10-26-20)11-27-21-16(9-22)8-19(15(4)25)14(3)23-21/h5-8,10H,11H2,1-4H3
InChIKeySGDOGMLNSOOZAA-UHFFFAOYSA-N
MW377.47 g/mol
LogP5.03
Rot. Bonds5

About 5-acetyl-2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-6-methylpyridine-3-carbonitrile

5-acetyl-2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-6-methylpyridine-3-carbonitrile (PubChem CID 24675117) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 5-acetyl-2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-6-methylpyridine-3-carbonitrile
PubChem CID24675117
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name5-acetyl-2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-6-methylpyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCc2coc(-c3ccc(C)cc3C)n2)nc1C
InChIInChI=1S/C21H19N3O2S/c1-12-5-6-18(13(2)7-12)20-24-17(10-26-20)11-27-21-16(9-22)8-19(15(4)25)14(3)23-21/h5-8,10H,11H2,1-4H3
InChIKeySGDOGMLNSOOZAA-UHFFFAOYSA-N
XLogP5.03
TPSA79.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.47
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-6-methylpyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-6-methylpyridine-3-carbonitrile (CID 24675117) is 5-acetyl-2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-6-methylpyridine-3-carbonitrile is CC(=O)c1cc(C#N)c(SCc2coc(-c3ccc(C)cc3C)n2)nc1C.
What is the InChIKey of 5-acetyl-2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-6-methylpyridine-3-carbonitrile?
The InChIKey is SGDOGMLNSOOZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-12-5-6-18(13(2)7-12)20-24-17(10-26-20)11-27-21-16(9-22)8-19(15(4)25)14(3)23-21/h5-8,10H,11H2,1-4H3.
What are the key properties of 5-acetyl-2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-6-methylpyridine-3-carbonitrile?
5-acetyl-2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-6-methylpyridine-3-carbonitrile has a molecular weight of 377.47 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 24675117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).