N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide

C20H13ClF3N3O3S — CID 39086108

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
SMILESO=C(CN1C(=O)COc2ccc(-c3cscn3)cc21)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C20H13ClF3N3O3S/c21-13-3-2-12(20(22,23)24)6-14(13)26-18(28)7-27-16-5-11(15-9-31-10-25-15)1-4-17(16)30-8-19(27)29/h1-6,9-10H,7-8H2,(H,26,28)
InChIKeyQMMNOXNTBBVIBY-UHFFFAOYSA-N
MW467.86 g/mol
LogP4.85
Rot. Bonds4

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide (PubChem CID 39086108) has the molecular formula C20H13ClF3N3O3S and a molecular weight of 467.86 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
PubChem CID39086108
Molecular FormulaC20H13ClF3N3O3S
Molecular Weight467.86 g/mol
Exact Mass467.03
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
SMILESO=C(CN1C(=O)COc2ccc(-c3cscn3)cc21)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C20H13ClF3N3O3S/c21-13-3-2-12(20(22,23)24)6-14(13)26-18(28)7-27-16-5-11(15-9-31-10-25-15)1-4-17(16)30-8-19(27)29/h1-6,9-10H,7-8H2,(H,26,28)
InChIKeyQMMNOXNTBBVIBY-UHFFFAOYSA-N
XLogP4.85
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.86
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086431
N-(4-acetamidophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086181
N-(2-methoxyphenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086098
N-(2-benzoyl-4-chlorophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086105
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
4-(2-oxo-2-thiophen-2-ylethyl)-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
CID 39086387
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 2996281
(4-methylcyclohexyl) 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate
CID 39086308
2-phenoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate
CID 39086299
2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 18886648
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 43954874

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide (CID 39086108) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide is O=C(CN1C(=O)COc2ccc(-c3cscn3)cc21)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide?
The InChIKey is QMMNOXNTBBVIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3O3S/c21-13-3-2-12(20(22,23)24)6-14(13)26-18(28)7-27-16-5-11(15-9-31-10-25-15)1-4-17(16)30-8-19(27)29/h1-6,9-10H,7-8H2,(H,26,28).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 467.86 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 39086108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).