3-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide

C21H20N4O4 — CID 53138986

IUPAC3-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCCN1C(=O)COc2cc(-c3noc(C(=O)NCc4ccc(C)cc4)n3)ccc21
InChIInChI=1S/C21H20N4O4/c1-3-25-16-9-8-15(10-17(16)28-12-18(25)26)19-23-21(29-24-19)20(27)22-11-14-6-4-13(2)5-7-14/h4-10H,3,11-12H2,1-2H3,(H,22,27)
InChIKeyCIXWNODWWPMKSW-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.72
Rot. Bonds5

About 3-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide

3-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 53138986) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 3-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID53138986
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name3-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCCN1C(=O)COc2cc(-c3noc(C(=O)NCc4ccc(C)cc4)n3)ccc21
InChIInChI=1S/C21H20N4O4/c1-3-25-16-9-8-15(10-17(16)28-12-18(25)26)19-23-21(29-24-19)20(27)22-11-14-6-4-13(2)5-7-14/h4-10H,3,11-12H2,1-2H3,(H,22,27)
InChIKeyCIXWNODWWPMKSW-UHFFFAOYSA-N
XLogP2.72
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53139029
N-[[4-(dimethylamino)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53138974
N-[(3-methoxyphenyl)methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53138957
N-butan-2-yl-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53139017
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53139041
N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 53011774
2-(4-chlorophenyl)-N-[[3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 53127036
3-[4-(azepan-1-yl)phenyl]-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 50827856
3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-N-(2-thiophen-2-ylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53138975
6-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-4-ethyl-1,4-benzoxazin-3-one
CID 53127053
N-benzyl-3-(3-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 6471451
N-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 50827829

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 53138986) is 3-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is CCN1C(=O)COc2cc(-c3noc(C(=O)NCc4ccc(C)cc4)n3)ccc21.
What is the InChIKey of 3-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is CIXWNODWWPMKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-3-25-16-9-8-15(10-17(16)28-12-18(25)26)19-23-21(29-24-19)20(27)22-11-14-6-4-13(2)5-7-14/h4-10H,3,11-12H2,1-2H3,(H,22,27).
What are the key properties of 3-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
3-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 392.42 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 53138986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).