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

C16H18N4O2S — CID 24631358

IUPAC5-acetyl-6-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCc2nc(CC(C)C)no2)nc1C
InChIInChI=1S/C16H18N4O2S/c1-9(2)5-14-19-15(22-20-14)8-23-16-12(7-17)6-13(11(4)21)10(3)18-16/h6,9H,5,8H2,1-4H3
InChIKeyILJDGHNTCWMEPP-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.34
Rot. Bonds6

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

5-acetyl-6-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 24631358) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 5-acetyl-6-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-6-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile
PubChem CID24631358
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name5-acetyl-6-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCc2nc(CC(C)C)no2)nc1C
InChIInChI=1S/C16H18N4O2S/c1-9(2)5-14-19-15(22-20-14)8-23-16-12(7-17)6-13(11(4)21)10(3)18-16/h6,9H,5,8H2,1-4H3
InChIKeyILJDGHNTCWMEPP-UHFFFAOYSA-N
XLogP3.34
TPSA92.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-6-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile (CID 24631358) is 5-acetyl-6-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-6-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-6-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile is CC(=O)c1cc(C#N)c(SCc2nc(CC(C)C)no2)nc1C.
What is the InChIKey of 5-acetyl-6-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is ILJDGHNTCWMEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-9(2)5-14-19-15(22-20-14)8-23-16-12(7-17)6-13(11(4)21)10(3)18-16/h6,9H,5,8H2,1-4H3.
What are the key properties of 5-acetyl-6-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile?
5-acetyl-6-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 330.41 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 24631358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).