2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-6-oxo-1H-pyridine-3-carbonitrile

C13H13N3O2S — CID 8012127

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-6-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(=O)[nH]c(SCc2c(C)noc2C)c1C#N
InChIInChI=1S/C13H13N3O2S/c1-7-4-12(17)15-13(10(7)5-14)19-6-11-8(2)16-18-9(11)3/h4H,6H2,1-3H3,(H,15,17)
InChIKeySZSWLFOAGRULPP-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.45
Rot. Bonds3

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-6-oxo-1H-pyridine-3-carbonitrile

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-6-oxo-1H-pyridine-3-carbonitrile (PubChem CID 8012127) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-6-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-6-oxo-1H-pyridine-3-carbonitrile
PubChem CID8012127
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-6-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(=O)[nH]c(SCc2c(C)noc2C)c1C#N
InChIInChI=1S/C13H13N3O2S/c1-7-4-12(17)15-13(10(7)5-14)19-6-11-8(2)16-18-9(11)3/h4H,6H2,1-3H3,(H,15,17)
InChIKeySZSWLFOAGRULPP-UHFFFAOYSA-N
XLogP2.45
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-6-oxo-1H-pyridine-3-carbonitrile with MolForge

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Related Compounds

2-(2-aminoethylsulfanyl)-4-methyl-6-oxo-1H-pyridine-3-carbonitrile
CID 82507869
4-methyl-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile
CID 2726104
5-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid
CID 148741337
3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-4-methoxybenzoic acid
CID 158563189
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyrimidine-4,6-diamine
CID 7570115
5-chloro-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile
CID 84584125
3-cyano-4-methyl-6-oxo-1H-pyridine-2-thiolate
CID 3667173
2-hydroxy-4-methyl-6-oxo-1H-pyridine-3-carbonitrile
CID 159463245
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-pteridin-4-one
CID 135585433
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 78830929
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carbonitrile
CID 2059694
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-ol
CID 84617391

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-6-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-6-oxo-1H-pyridine-3-carbonitrile (CID 8012127) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-6-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-6-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-6-oxo-1H-pyridine-3-carbonitrile is Cc1cc(=O)[nH]c(SCc2c(C)noc2C)c1C#N.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-6-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is SZSWLFOAGRULPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-7-4-12(17)15-13(10(7)5-14)19-6-11-8(2)16-18-9(11)3/h4H,6H2,1-3H3,(H,15,17).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-6-oxo-1H-pyridine-3-carbonitrile?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-6-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 275.33 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-6-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 8012127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).