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

C15H15N3O2S — CID 47073136

IUPAC5-acetyl-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methylpyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCc2nc(C)c(C)o2)nc1C
InChIInChI=1S/C15H15N3O2S/c1-8-11(4)20-14(17-8)7-21-15-12(6-16)5-13(10(3)19)9(2)18-15/h5H,7H2,1-4H3
InChIKeyGWZPKKFVJJTXFC-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.36
Rot. Bonds4

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

5-acetyl-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methylpyridine-3-carbonitrile (PubChem CID 47073136) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 5-acetyl-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methylpyridine-3-carbonitrile
PubChem CID47073136
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name5-acetyl-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methylpyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCc2nc(C)c(C)o2)nc1C
InChIInChI=1S/C15H15N3O2S/c1-8-11(4)20-14(17-8)7-21-15-12(6-16)5-13(10(3)19)9(2)18-15/h5H,7H2,1-4H3
InChIKeyGWZPKKFVJJTXFC-UHFFFAOYSA-N
XLogP3.36
TPSA79.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methylpyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methylpyridine-3-carbonitrile (CID 47073136) is 5-acetyl-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methylpyridine-3-carbonitrile is CC(=O)c1cc(C#N)c(SCc2nc(C)c(C)o2)nc1C.
What is the InChIKey of 5-acetyl-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methylpyridine-3-carbonitrile?
The InChIKey is GWZPKKFVJJTXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-8-11(4)20-14(17-8)7-21-15-12(6-16)5-13(10(3)19)9(2)18-15/h5H,7H2,1-4H3.
What are the key properties of 5-acetyl-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methylpyridine-3-carbonitrile?
5-acetyl-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methylpyridine-3-carbonitrile has a molecular weight of 301.37 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 47073136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).