3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-2,4-dimethyl-1,2-oxazol-5-one

C17H19N3O3 — CID 2744502

IUPAC3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-2,4-dimethyl-1,2-oxazol-5-one
SMILESCc1c(-c2nc(-c3ccc(C(C)(C)C)cc3)no2)n(C)oc1=O
InChIInChI=1S/C17H19N3O3/c1-10-13(20(5)23-16(10)21)15-18-14(19-22-15)11-6-8-12(9-7-11)17(2,3)4/h6-9H,1-5H3
InChIKeySSHFVWOULVUDFW-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.30
Rot. Bonds2

About 3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-2,4-dimethyl-1,2-oxazol-5-one

3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-2,4-dimethyl-1,2-oxazol-5-one (PubChem CID 2744502) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-2,4-dimethyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-2,4-dimethyl-1,2-oxazol-5-one
PubChem CID2744502
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-2,4-dimethyl-1,2-oxazol-5-one
SMILESCc1c(-c2nc(-c3ccc(C(C)(C)C)cc3)no2)n(C)oc1=O
InChIInChI=1S/C17H19N3O3/c1-10-13(20(5)23-16(10)21)15-18-14(19-22-15)11-6-8-12(9-7-11)17(2,3)4/h6-9H,1-5H3
InChIKeySSHFVWOULVUDFW-UHFFFAOYSA-N
XLogP3.30
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-2,4-dimethyl-1,2-oxazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-2,4-dimethyl-1,2-oxazol-5-one?
The IUPAC name of 3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-2,4-dimethyl-1,2-oxazol-5-one (CID 2744502) is 3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-2,4-dimethyl-1,2-oxazol-5-one.
What is the SMILES notation for 3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-2,4-dimethyl-1,2-oxazol-5-one?
The canonical SMILES for 3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-2,4-dimethyl-1,2-oxazol-5-one is Cc1c(-c2nc(-c3ccc(C(C)(C)C)cc3)no2)n(C)oc1=O.
What is the InChIKey of 3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-2,4-dimethyl-1,2-oxazol-5-one?
The InChIKey is SSHFVWOULVUDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-10-13(20(5)23-16(10)21)15-18-14(19-22-15)11-6-8-12(9-7-11)17(2,3)4/h6-9H,1-5H3.
What are the key properties of 3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-2,4-dimethyl-1,2-oxazol-5-one?
3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-2,4-dimethyl-1,2-oxazol-5-one has a molecular weight of 313.36 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-2,4-dimethyl-1,2-oxazol-5-one is sourced from PubChem (CID 2744502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).