4,6-dimethyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide

C13H16N4O3S — CID 91797993

IUPAC4,6-dimethyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide
SMILESCSCc1noc(CNC(=O)c2c(C)cc(C)[nH]c2=O)n1
InChIInChI=1S/C13H16N4O3S/c1-7-4-8(2)15-13(19)11(7)12(18)14-5-10-16-9(6-21-3)17-20-10/h4H,5-6H2,1-3H3,(H,14,18)(H,15,19)
InChIKeyDIISBLTZYCLKLX-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.17
Rot. Bonds5

About 4,6-dimethyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide

4,6-dimethyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 91797993) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 4,6-dimethyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name4,6-dimethyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide
PubChem CID91797993
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name4,6-dimethyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide
SMILESCSCc1noc(CNC(=O)c2c(C)cc(C)[nH]c2=O)n1
InChIInChI=1S/C13H16N4O3S/c1-7-4-8(2)15-13(19)11(7)12(18)14-5-10-16-9(6-21-3)17-20-10/h4H,5-6H2,1-3H3,(H,14,18)(H,15,19)
InChIKeyDIISBLTZYCLKLX-UHFFFAOYSA-N
XLogP1.17
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of 4,6-dimethyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide (CID 91797993) is 4,6-dimethyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for 4,6-dimethyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for 4,6-dimethyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide is CSCc1noc(CNC(=O)c2c(C)cc(C)[nH]c2=O)n1.
What is the InChIKey of 4,6-dimethyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide?
The InChIKey is DIISBLTZYCLKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-7-4-8(2)15-13(19)11(7)12(18)14-5-10-16-9(6-21-3)17-20-10/h4H,5-6H2,1-3H3,(H,14,18)(H,15,19).
What are the key properties of 4,6-dimethyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide?
4,6-dimethyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 308.36 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 91797993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).