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

C23H22N4O5 — CID 53157884

IUPAC1-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,5-dimethylphenyl)pyrazine-2,3-dione
SMILESCOc1cccc(-c2noc(Cn3ccn(-c4cc(C)cc(C)c4)c(=O)c3=O)n2)c1OC
InChIInChI=1S/C23H22N4O5/c1-14-10-15(2)12-16(11-14)27-9-8-26(22(28)23(27)29)13-19-24-21(25-32-19)17-6-5-7-18(30-3)20(17)31-4/h5-12H,13H2,1-4H3
InChIKeyKNJLXBWHMVIUAQ-UHFFFAOYSA-N
MW434.45 g/mol
LogP2.73
Rot. Bonds6

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

1-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,5-dimethylphenyl)pyrazine-2,3-dione (PubChem CID 53157884) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is 1-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,5-dimethylphenyl)pyrazine-2,3-dione.

Molecular Properties

Compound Name1-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,5-dimethylphenyl)pyrazine-2,3-dione
PubChem CID53157884
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Name1-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,5-dimethylphenyl)pyrazine-2,3-dione
SMILESCOc1cccc(-c2noc(Cn3ccn(-c4cc(C)cc(C)c4)c(=O)c3=O)n2)c1OC
InChIInChI=1S/C23H22N4O5/c1-14-10-15(2)12-16(11-14)27-9-8-26(22(28)23(27)29)13-19-24-21(25-32-19)17-6-5-7-18(30-3)20(17)31-4/h5-12H,13H2,1-4H3
InChIKeyKNJLXBWHMVIUAQ-UHFFFAOYSA-N
XLogP2.73
TPSA101.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,5-dimethylphenyl)pyrazine-2,3-dione?
The IUPAC name of 1-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,5-dimethylphenyl)pyrazine-2,3-dione (CID 53157884) is 1-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,5-dimethylphenyl)pyrazine-2,3-dione.
What is the SMILES notation for 1-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,5-dimethylphenyl)pyrazine-2,3-dione?
The canonical SMILES for 1-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,5-dimethylphenyl)pyrazine-2,3-dione is COc1cccc(-c2noc(Cn3ccn(-c4cc(C)cc(C)c4)c(=O)c3=O)n2)c1OC.
What is the InChIKey of 1-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,5-dimethylphenyl)pyrazine-2,3-dione?
The InChIKey is KNJLXBWHMVIUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5/c1-14-10-15(2)12-16(11-14)27-9-8-26(22(28)23(27)29)13-19-24-21(25-32-19)17-6-5-7-18(30-3)20(17)31-4/h5-12H,13H2,1-4H3.
What are the key properties of 1-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,5-dimethylphenyl)pyrazine-2,3-dione?
1-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,5-dimethylphenyl)pyrazine-2,3-dione has a molecular weight of 434.45 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,5-dimethylphenyl)pyrazine-2,3-dione is sourced from PubChem (CID 53157884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).