3-methyl-6-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-one

C18H15N3O3 — CID 53139261

IUPAC3-methyl-6-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(-c3noc(CCc4ccccc4)n3)ccc21
InChIInChI=1S/C18H15N3O3/c1-21-14-9-8-13(11-15(14)23-18(21)22)17-19-16(24-20-17)10-7-12-5-3-2-4-6-12/h2-6,8-9,11H,7,10H2,1H3
InChIKeyJTPTZJWLVDZLSA-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.97
Rot. Bonds4

About 3-methyl-6-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-one

3-methyl-6-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-one (PubChem CID 53139261) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 3-methyl-6-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-6-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-one
PubChem CID53139261
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name3-methyl-6-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(-c3noc(CCc4ccccc4)n3)ccc21
InChIInChI=1S/C18H15N3O3/c1-21-14-9-8-13(11-15(14)23-18(21)22)17-19-16(24-20-17)10-7-12-5-3-2-4-6-12/h2-6,8-9,11H,7,10H2,1H3
InChIKeyJTPTZJWLVDZLSA-UHFFFAOYSA-N
XLogP2.97
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-methyl-6-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

N-[[3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1,2,4-oxadiazol-5-yl]methyl]furan-2-carboxamide
CID 53139190
6-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-3-methyl-1,3-benzoxazol-2-one
CID 53139211
3-(4-chlorophenyl)-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 874863
3-(3-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 2989886
5-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1,2-oxazole-3-carboxylic acid
CID 82500452
3-[5-[2-(4-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]phenol
CID 62503643
6-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-1H-benzimidazol-2-one
CID 50806792
3-[3-(3-imidazo[1,5-a]pyridin-7-yl-1,2,4-oxadiazol-5-yl)propyl]-1,3-benzoxazol-2-one
CID 166234766
4-[5-(3-phenylpropyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525067
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 46964298
5-(2-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 62944633
4-[5-(5-phenylpentyl)-1,2,4-oxadiazol-3-yl]benzaldehyde
CID 90092140

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-6-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-one (CID 53139261) is 3-methyl-6-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-6-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-6-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(-c3noc(CCc4ccccc4)n3)ccc21.
What is the InChIKey of 3-methyl-6-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-one?
The InChIKey is JTPTZJWLVDZLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-21-14-9-8-13(11-15(14)23-18(21)22)17-19-16(24-20-17)10-7-12-5-3-2-4-6-12/h2-6,8-9,11H,7,10H2,1H3.
What are the key properties of 3-methyl-6-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-one?
3-methyl-6-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-one has a molecular weight of 321.34 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 53139261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).