4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one

C15H16N4O3 — CID 47087536

IUPAC4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESCC(C)Cc1nc(Cn2c(-c3ccccc3)noc2=O)no1
InChIInChI=1S/C15H16N4O3/c1-10(2)8-13-16-12(17-21-13)9-19-14(18-22-15(19)20)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyWRGVBSNXVGNYTD-UHFFFAOYSA-N
MW300.32 g/mol
LogP2.13
Rot. Bonds5

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

4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one (PubChem CID 47087536) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one
PubChem CID47087536
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESCC(C)Cc1nc(Cn2c(-c3ccccc3)noc2=O)no1
InChIInChI=1S/C15H16N4O3/c1-10(2)8-13-16-12(17-21-13)9-19-14(18-22-15(19)20)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyWRGVBSNXVGNYTD-UHFFFAOYSA-N
XLogP2.13
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one (CID 47087536) is 4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one is CC(C)Cc1nc(Cn2c(-c3ccccc3)noc2=O)no1.
What is the InChIKey of 4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The InChIKey is WRGVBSNXVGNYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-10(2)8-13-16-12(17-21-13)9-19-14(18-22-15(19)20)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one?
4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one has a molecular weight of 300.32 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 47087536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).