1-(5-fluoro-2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione

C21H17FN4O3S — CID 95917528

IUPAC1-(5-fluoro-2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
SMILESCSc1ccc(-c2noc(Cn3ccn(-c4cc(F)ccc4C)c(=O)c3=O)n2)cc1
InChIInChI=1S/C21H17FN4O3S/c1-13-3-6-15(22)11-17(13)26-10-9-25(20(27)21(26)28)12-18-23-19(24-29-18)14-4-7-16(30-2)8-5-14/h3-11H,12H2,1-2H3
InChIKeyPPBCCMUXGQHTSD-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.27
Rot. Bonds5

About 1-(5-fluoro-2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione

1-(5-fluoro-2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione (PubChem CID 95917528) has the molecular formula C21H17FN4O3S and a molecular weight of 424.46 g/mol. Its IUPAC name is 1-(5-fluoro-2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione.

Molecular Properties

Compound Name1-(5-fluoro-2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
PubChem CID95917528
Molecular FormulaC21H17FN4O3S
Molecular Weight424.46 g/mol
Exact Mass424.10
IUPAC Name1-(5-fluoro-2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
SMILESCSc1ccc(-c2noc(Cn3ccn(-c4cc(F)ccc4C)c(=O)c3=O)n2)cc1
InChIInChI=1S/C21H17FN4O3S/c1-13-3-6-15(22)11-17(13)26-10-9-25(20(27)21(26)28)12-18-23-19(24-29-18)14-4-7-16(30-2)8-5-14/h3-11H,12H2,1-2H3
InChIKeyPPBCCMUXGQHTSD-UHFFFAOYSA-N
XLogP3.27
TPSA82.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethoxyphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
CID 95917565
1-(2,6-dimethylphenyl)-4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
CID 53157898
6-methyl-3-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-4-one
CID 95921537
1-(3-chlorophenyl)-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
CID 53157872
5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 27372876
1-(1,3-benzodioxol-5-ylmethyl)-4-(5-fluoro-2-methylphenyl)pyrazine-2,3-dione
CID 95917524
2-(2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 95921449
2-[4-(5-fluoro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile
CID 95917501
1-(4-chlorophenyl)-4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
CID 53157863
5-(4-fluoroanilino)-7-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 95920721
2-(4-chlorophenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 71821128
1-(4-chlorophenyl)-4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
CID 53157867

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione?
The IUPAC name of 1-(5-fluoro-2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione (CID 95917528) is 1-(5-fluoro-2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione.
What is the SMILES notation for 1-(5-fluoro-2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione?
The canonical SMILES for 1-(5-fluoro-2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione is CSc1ccc(-c2noc(Cn3ccn(-c4cc(F)ccc4C)c(=O)c3=O)n2)cc1.
What is the InChIKey of 1-(5-fluoro-2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione?
The InChIKey is PPBCCMUXGQHTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O3S/c1-13-3-6-15(22)11-17(13)26-10-9-25(20(27)21(26)28)12-18-23-19(24-29-18)14-4-7-16(30-2)8-5-14/h3-11H,12H2,1-2H3.
What are the key properties of 1-(5-fluoro-2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione?
1-(5-fluoro-2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione has a molecular weight of 424.46 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione is sourced from PubChem (CID 95917528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).