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

C16H12N4O4 — CID 17406860

IUPAC5-(furan-2-yl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazol-2-one
SMILESCc1ccc(-c2noc(Cn3nc(-c4ccco4)oc3=O)n2)cc1
InChIInChI=1S/C16H12N4O4/c1-10-4-6-11(7-5-10)14-17-13(24-19-14)9-20-16(21)23-15(18-20)12-3-2-8-22-12/h2-8H,9H2,1H3
InChIKeyBKIXDJYZEUJBJO-UHFFFAOYSA-N
MW324.30 g/mol
LogP2.50
Rot. Bonds4

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

5-(furan-2-yl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazol-2-one (PubChem CID 17406860) has the molecular formula C16H12N4O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is 5-(furan-2-yl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-(furan-2-yl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazol-2-one
PubChem CID17406860
Molecular FormulaC16H12N4O4
Molecular Weight324.30 g/mol
Exact Mass324.09
IUPAC Name5-(furan-2-yl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazol-2-one
SMILESCc1ccc(-c2noc(Cn3nc(-c4ccco4)oc3=O)n2)cc1
InChIInChI=1S/C16H12N4O4/c1-10-4-6-11(7-5-10)14-17-13(24-19-14)9-20-16(21)23-15(18-20)12-3-2-8-22-12/h2-8H,9H2,1H3
InChIKeyBKIXDJYZEUJBJO-UHFFFAOYSA-N
XLogP2.50
TPSA100.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-(furan-2-yl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazol-2-one (CID 17406860) is 5-(furan-2-yl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-(furan-2-yl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-(furan-2-yl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazol-2-one is Cc1ccc(-c2noc(Cn3nc(-c4ccco4)oc3=O)n2)cc1.
What is the InChIKey of 5-(furan-2-yl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazol-2-one?
The InChIKey is BKIXDJYZEUJBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4/c1-10-4-6-11(7-5-10)14-17-13(24-19-14)9-20-16(21)23-15(18-20)12-3-2-8-22-12/h2-8H,9H2,1H3.
What are the key properties of 5-(furan-2-yl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazol-2-one?
5-(furan-2-yl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazol-2-one has a molecular weight of 324.30 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 17406860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).