5-tert-butyl-3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazol-2-one

C13H14N4O4 — CID 71969953

IUPAC5-tert-butyl-3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazol-2-one
SMILESCC(C)(C)c1nn(Cc2nc(-c3ccco3)no2)c(=O)o1
InChIInChI=1S/C13H14N4O4/c1-13(2,3)11-15-17(12(18)20-11)7-9-14-10(16-21-9)8-5-4-6-19-8/h4-6H,7H2,1-3H3
InChIKeyHBMXRNNFJCICEW-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.83
Rot. Bonds3

About 5-tert-butyl-3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazol-2-one

5-tert-butyl-3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazol-2-one (PubChem CID 71969953) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 5-tert-butyl-3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-tert-butyl-3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazol-2-one
PubChem CID71969953
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name5-tert-butyl-3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazol-2-one
SMILESCC(C)(C)c1nn(Cc2nc(-c3ccco3)no2)c(=O)o1
InChIInChI=1S/C13H14N4O4/c1-13(2,3)11-15-17(12(18)20-11)7-9-14-10(16-21-9)8-5-4-6-19-8/h4-6H,7H2,1-3H3
InChIKeyHBMXRNNFJCICEW-UHFFFAOYSA-N
XLogP1.83
TPSA100.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-tert-butyl-3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazol-2-one (CID 71969953) is 5-tert-butyl-3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-tert-butyl-3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-tert-butyl-3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazol-2-one is CC(C)(C)c1nn(Cc2nc(-c3ccco3)no2)c(=O)o1.
What is the InChIKey of 5-tert-butyl-3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazol-2-one?
The InChIKey is HBMXRNNFJCICEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-13(2,3)11-15-17(12(18)20-11)7-9-14-10(16-21-9)8-5-4-6-19-8/h4-6H,7H2,1-3H3.
What are the key properties of 5-tert-butyl-3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazol-2-one?
5-tert-butyl-3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazol-2-one has a molecular weight of 290.28 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 71969953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).