2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide

C17H19N5O4 — CID 84563133

IUPAC2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESCCCC(=O)c1ccc2c(c1)N(CC(=O)Nc1ncn[nH]1)C(=O)C(C)O2
InChIInChI=1S/C17H19N5O4/c1-3-4-13(23)11-5-6-14-12(7-11)22(16(25)10(2)26-14)8-15(24)20-17-18-9-19-21-17/h5-7,9-10H,3-4,8H2,1-2H3,(H2,18,19,20,21,24)
InChIKeyOWEHODUYCDOIMK-UHFFFAOYSA-N
MW357.37 g/mol
LogP1.54
Rot. Bonds6

About 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide

2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide (PubChem CID 84563133) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide.

Molecular Properties

Compound Name2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide
PubChem CID84563133
Molecular FormulaC17H19N5O4
Molecular Weight357.37 g/mol
Exact Mass357.14
IUPAC Name2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESCCCC(=O)c1ccc2c(c1)N(CC(=O)Nc1ncn[nH]1)C(=O)C(C)O2
InChIInChI=1S/C17H19N5O4/c1-3-4-13(23)11-5-6-14-12(7-11)22(16(25)10(2)26-14)8-15(24)20-17-18-9-19-21-17/h5-7,9-10H,3-4,8H2,1-2H3,(H2,18,19,20,21,24)
InChIKeyOWEHODUYCDOIMK-UHFFFAOYSA-N
XLogP1.54
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3,4-dichlorophenyl)acetamide
CID 84562499
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(5-chloro-2-methylphenyl)acetamide
CID 84562509
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 84563052
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-chlorophenyl)acetamide
CID 84563095
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-cycloheptylacetamide
CID 84566375
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2,3,4-trifluorophenyl)acetamide
CID 84563120
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 84563116
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2,5-dichlorophenyl)acetamide
CID 84563038
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide
CID 84563089
6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82019477
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methylpiperazin-1-yl)acetamide
CID 84566444
2-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-hydroxybutanoic acid
CID 84566414

Frequently Asked Questions

What is the IUPAC name of 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide?
The IUPAC name of 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide (CID 84563133) is 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide.
What is the SMILES notation for 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide?
The canonical SMILES for 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide is CCCC(=O)c1ccc2c(c1)N(CC(=O)Nc1ncn[nH]1)C(=O)C(C)O2.
What is the InChIKey of 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide?
The InChIKey is OWEHODUYCDOIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4/c1-3-4-13(23)11-5-6-14-12(7-11)22(16(25)10(2)26-14)8-15(24)20-17-18-9-19-21-17/h5-7,9-10H,3-4,8H2,1-2H3,(H2,18,19,20,21,24).
What are the key properties of 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide?
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide has a molecular weight of 357.37 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(1H-1,2,4-triazol-5-yl)acetamide is sourced from PubChem (CID 84563133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).