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

C25H26N4O4 — CID 95917568

IUPAC1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-ethoxyphenyl)pyrazine-2,3-dione
SMILESCCOc1ccc(-n2ccn(Cc3nc(-c4ccc(C(C)(C)C)cc4)no3)c(=O)c2=O)cc1
InChIInChI=1S/C25H26N4O4/c1-5-32-20-12-10-19(11-13-20)29-15-14-28(23(30)24(29)31)16-21-26-22(27-33-21)17-6-8-18(9-7-17)25(2,3)4/h6-15H,5,16H2,1-4H3
InChIKeyAQNQVECOPDBHAY-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.79
Rot. Bonds6

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

1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-ethoxyphenyl)pyrazine-2,3-dione (PubChem CID 95917568) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-ethoxyphenyl)pyrazine-2,3-dione.

Molecular Properties

Compound Name1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-ethoxyphenyl)pyrazine-2,3-dione
PubChem CID95917568
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-ethoxyphenyl)pyrazine-2,3-dione
SMILESCCOc1ccc(-n2ccn(Cc3nc(-c4ccc(C(C)(C)C)cc4)no3)c(=O)c2=O)cc1
InChIInChI=1S/C25H26N4O4/c1-5-32-20-12-10-19(11-13-20)29-15-14-28(23(30)24(29)31)16-21-26-22(27-33-21)17-6-8-18(9-7-17)25(2,3)4/h6-15H,5,16H2,1-4H3
InChIKeyAQNQVECOPDBHAY-UHFFFAOYSA-N
XLogP3.79
TPSA92.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.79
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-(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-(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
4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-ethoxyphenyl)butanamide
CID 17101451
4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid
CID 30029077
1-(2,6-dimethylphenyl)-4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
CID 53157898
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-ethoxyphenyl)piperidine-3-carboxamide
CID 43931974
2-(4-butoxyphenyl)-5-[[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53076258

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-ethoxyphenyl)pyrazine-2,3-dione?
The IUPAC name of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-ethoxyphenyl)pyrazine-2,3-dione (CID 95917568) is 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-ethoxyphenyl)pyrazine-2,3-dione.
What is the SMILES notation for 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-ethoxyphenyl)pyrazine-2,3-dione?
The canonical SMILES for 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-ethoxyphenyl)pyrazine-2,3-dione is CCOc1ccc(-n2ccn(Cc3nc(-c4ccc(C(C)(C)C)cc4)no3)c(=O)c2=O)cc1.
What is the InChIKey of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-ethoxyphenyl)pyrazine-2,3-dione?
The InChIKey is AQNQVECOPDBHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-5-32-20-12-10-19(11-13-20)29-15-14-28(23(30)24(29)31)16-21-26-22(27-33-21)17-6-8-18(9-7-17)25(2,3)4/h6-15H,5,16H2,1-4H3.
What are the key properties of 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-ethoxyphenyl)pyrazine-2,3-dione?
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-ethoxyphenyl)pyrazine-2,3-dione has a molecular weight of 446.51 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-ethoxyphenyl)pyrazine-2,3-dione is sourced from PubChem (CID 95917568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).