N-(4-acetamidophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide

C21H18N4O4S — CID 39086181

IUPACN-(4-acetamidophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CN2C(=O)COc3ccc(-c4cscn4)cc32)cc1
InChIInChI=1S/C21H18N4O4S/c1-13(26)23-15-3-5-16(6-4-15)24-20(27)9-25-18-8-14(17-11-30-12-22-17)2-7-19(18)29-10-21(25)28/h2-8,11-12H,9-10H2,1H3,(H,23,26)(H,24,27)
InChIKeyRZKFLNYRGLTOQZ-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.13
Rot. Bonds5

About N-(4-acetamidophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide

N-(4-acetamidophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide (PubChem CID 39086181) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
PubChem CID39086181
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC NameN-(4-acetamidophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CN2C(=O)COc3ccc(-c4cscn4)cc32)cc1
InChIInChI=1S/C21H18N4O4S/c1-13(26)23-15-3-5-16(6-4-15)24-20(27)9-25-18-8-14(17-11-30-12-22-17)2-7-19(18)29-10-21(25)28/h2-8,11-12H,9-10H2,1H3,(H,23,26)(H,24,27)
InChIKeyRZKFLNYRGLTOQZ-UHFFFAOYSA-N
XLogP3.13
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethylphenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086119
N-(4-nitrophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086120
N-methyl-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086431
N-(2-methoxyphenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086098
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086108
2-methoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate
CID 39086298
N-(2-benzoyl-4-chlorophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086105
(4-methylcyclohexyl) 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate
CID 39086308
N-(4-ethoxyphenyl)-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28695772
4-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoic acid
CID 28695753
4-(2-oxo-2-thiophen-2-ylethyl)-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
CID 39086387
2-phenoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate
CID 39086299

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide (CID 39086181) is N-(4-acetamidophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide is CC(=O)Nc1ccc(NC(=O)CN2C(=O)COc3ccc(-c4cscn4)cc32)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide?
The InChIKey is RZKFLNYRGLTOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-13(26)23-15-3-5-16(6-4-15)24-20(27)9-25-18-8-14(17-11-30-12-22-17)2-7-19(18)29-10-21(25)28/h2-8,11-12H,9-10H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-(4-acetamidophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide?
N-(4-acetamidophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 422.47 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 39086181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).