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

C22H20N4O4S — CID 95917565

IUPAC1-(4-ethoxyphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
SMILESCCOc1ccc(-n2ccn(Cc3nc(-c4ccc(SC)cc4)no3)c(=O)c2=O)cc1
InChIInChI=1S/C22H20N4O4S/c1-3-29-17-8-6-16(7-9-17)26-13-12-25(21(27)22(26)28)14-19-23-20(24-30-19)15-4-10-18(31-2)11-5-15/h4-13H,3,14H2,1-2H3
InChIKeyUEMROAXZOPQMKT-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.22
Rot. Bonds7

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

1-(4-ethoxyphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione (PubChem CID 95917565) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
PubChem CID95917565
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name1-(4-ethoxyphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
SMILESCCOc1ccc(-n2ccn(Cc3nc(-c4ccc(SC)cc4)no3)c(=O)c2=O)cc1
InChIInChI=1S/C22H20N4O4S/c1-3-29-17-8-6-16(7-9-17)26-13-12-25(21(27)22(26)28)14-19-23-20(24-30-19)15-4-10-18(31-2)11-5-15/h4-13H,3,14H2,1-2H3
InChIKeyUEMROAXZOPQMKT-UHFFFAOYSA-N
XLogP3.22
TPSA92.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-ethoxyphenyl)pyrazine-2,3-dione
CID 95917568
1-(4-chlorophenyl)-4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
CID 53157863
1-(4-chlorophenyl)-4-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
CID 53157865
1-(5-fluoro-2-methylphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
CID 95917528
1-(4-chlorophenyl)-4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
CID 53157867
2-(4-ethoxyphenyl)-5-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53076191
1-(3-chlorophenyl)-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
CID 53157872
5-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 53076232
6-methyl-3-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-4-one
CID 95921537
2-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one
CID 53077352
1-[(3,4-difluorophenyl)methyl]-4-(4-ethoxyphenyl)pyrazine-2,3-dione
CID 95917552
1-(2,6-dimethylphenyl)-4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
CID 53157898

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione?
The IUPAC name of 1-(4-ethoxyphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione (CID 95917565) is 1-(4-ethoxyphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione.
What is the SMILES notation for 1-(4-ethoxyphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione?
The canonical SMILES for 1-(4-ethoxyphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione is CCOc1ccc(-n2ccn(Cc3nc(-c4ccc(SC)cc4)no3)c(=O)c2=O)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione?
The InChIKey is UEMROAXZOPQMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-3-29-17-8-6-16(7-9-17)26-13-12-25(21(27)22(26)28)14-19-23-20(24-30-19)15-4-10-18(31-2)11-5-15/h4-13H,3,14H2,1-2H3.
What are the key properties of 1-(4-ethoxyphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione?
1-(4-ethoxyphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione has a molecular weight of 436.49 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione is sourced from PubChem (CID 95917565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).