6-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1,4-benzoxazin-3-one

C20H19N3O3 — CID 53127053

IUPAC6-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1,4-benzoxazin-3-one
SMILESCCN1C(=O)COc2ccc(-c3noc(-c4cc(C)cc(C)c4)n3)cc21
InChIInChI=1S/C20H19N3O3/c1-4-23-16-10-14(5-6-17(16)25-11-18(23)24)19-21-20(26-22-19)15-8-12(2)7-13(3)9-15/h5-10H,4,11H2,1-3H3
InChIKeyNICDMHKCBKGFHU-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.77
Rot. Bonds3

About 6-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1,4-benzoxazin-3-one

6-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1,4-benzoxazin-3-one (PubChem CID 53127053) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 6-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1,4-benzoxazin-3-one
PubChem CID53127053
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name6-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1,4-benzoxazin-3-one
SMILESCCN1C(=O)COc2ccc(-c3noc(-c4cc(C)cc(C)c4)n3)cc21
InChIInChI=1S/C20H19N3O3/c1-4-23-16-10-14(5-6-17(16)25-11-18(23)24)19-21-20(26-22-19)15-8-12(2)7-13(3)9-15/h5-10H,4,11H2,1-3H3
InChIKeyNICDMHKCBKGFHU-UHFFFAOYSA-N
XLogP3.77
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-ethyl-6-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one
CID 53127066
6-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one
CID 53127147
4-[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 53127128
6-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1,4-benzoxazin-3-one
CID 53127125
4-propyl-6-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)-1,4-benzoxazin-3-one
CID 53127113
N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 53011774
4-chloro-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 53127032
2-(4-chlorophenyl)-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 53127036
4-ethyl-6-[5-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-1,4-benzoxazin-3-one
CID 95092146
3-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53138986
4-ethyl-6-fluoro-1,4-benzoxazin-3-one
CID 59525216
4-ethyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82063398

Frequently Asked Questions

What is the IUPAC name of 6-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1,4-benzoxazin-3-one (CID 53127053) is 6-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1,4-benzoxazin-3-one is CCN1C(=O)COc2ccc(-c3noc(-c4cc(C)cc(C)c4)n3)cc21.
What is the InChIKey of 6-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1,4-benzoxazin-3-one?
The InChIKey is NICDMHKCBKGFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-4-23-16-10-14(5-6-17(16)25-11-18(23)24)19-21-20(26-22-19)15-8-12(2)7-13(3)9-15/h5-10H,4,11H2,1-3H3.
What are the key properties of 6-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1,4-benzoxazin-3-one?
6-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1,4-benzoxazin-3-one has a molecular weight of 349.39 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 53127053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).