3-(4-tert-butylphenyl)-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole

C16H17N3O2 — CID 2744553

IUPAC3-(4-tert-butylphenyl)-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3ccc(C(C)(C)C)cc3)no2)no1
InChIInChI=1S/C16H17N3O2/c1-10-9-13(18-20-10)15-17-14(19-21-15)11-5-7-12(8-6-11)16(2,3)4/h5-9H,1-4H3
InChIKeyIOMDBXJZVPAQDW-UHFFFAOYSA-N
MW283.33 g/mol
LogP4.00
Rot. Bonds2

About 3-(4-tert-butylphenyl)-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole

3-(4-tert-butylphenyl)-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole (PubChem CID 2744553) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole
PubChem CID2744553
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name3-(4-tert-butylphenyl)-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3ccc(C(C)(C)C)cc3)no2)no1
InChIInChI=1S/C16H17N3O2/c1-10-9-13(18-20-10)15-17-14(19-21-15)11-5-7-12(8-6-11)16(2,3)4/h5-9H,1-4H3
InChIKeyIOMDBXJZVPAQDW-UHFFFAOYSA-N
XLogP4.00
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-tert-butylphenyl)-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole (CID 2744553) is 3-(4-tert-butylphenyl)-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole is Cc1cc(-c2nc(-c3ccc(C(C)(C)C)cc3)no2)no1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole?
The InChIKey is IOMDBXJZVPAQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-10-9-13(18-20-10)15-17-14(19-21-15)11-5-7-12(8-6-11)16(2,3)4/h5-9H,1-4H3.
What are the key properties of 3-(4-tert-butylphenyl)-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole?
3-(4-tert-butylphenyl)-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole has a molecular weight of 283.33 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 2744553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).