5-acetyl-6-methyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile

C20H17N3O2S — CID 16611673

IUPAC5-acetyl-6-methyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCc2nc(-c3ccccc3)oc2C)nc1C
InChIInChI=1S/C20H17N3O2S/c1-12-17(13(2)24)9-16(10-21)20(22-12)26-11-18-14(3)25-19(23-18)15-7-5-4-6-8-15/h4-9H,11H2,1-3H3
InChIKeyWKCHZOPAFKBWIS-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.72
Rot. Bonds5

About 5-acetyl-6-methyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile

5-acetyl-6-methyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 16611673) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 5-acetyl-6-methyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-6-methyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile
PubChem CID16611673
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name5-acetyl-6-methyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCc2nc(-c3ccccc3)oc2C)nc1C
InChIInChI=1S/C20H17N3O2S/c1-12-17(13(2)24)9-16(10-21)20(22-12)26-11-18-14(3)25-19(23-18)15-7-5-4-6-8-15/h4-9H,11H2,1-3H3
InChIKeyWKCHZOPAFKBWIS-UHFFFAOYSA-N
XLogP4.72
TPSA79.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4,6-dimethyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile
CID 16588636
5-acetyl-2-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 2325784
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
4-[[3-(3,5-dimethylpyrazol-1-yl)pyrazin-2-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 95919305
2-amino-5-cyano-6-[(4-methyl-5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]-N-phenylpyridine-3-carboxamide
CID 155968405
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 18171782
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-benzyl-N-[(1S)-1-cyclopropylethyl]acetamide
CID 37170171
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 18171664
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methanamine
CID 15616431
ethyl 5-cyano-2-methyl-6-[(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 16611667
ethyl 4-[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 18194716

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-methyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-6-methyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile (CID 16611673) is 5-acetyl-6-methyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-6-methyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-6-methyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile is CC(=O)c1cc(C#N)c(SCc2nc(-c3ccccc3)oc2C)nc1C.
What is the InChIKey of 5-acetyl-6-methyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is WKCHZOPAFKBWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-12-17(13(2)24)9-16(10-21)20(22-12)26-11-18-14(3)25-19(23-18)15-7-5-4-6-8-15/h4-9H,11H2,1-3H3.
What are the key properties of 5-acetyl-6-methyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile?
5-acetyl-6-methyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 363.44 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-methyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 16611673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).