2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide

C18H15F3N2O3S — CID 18144949

IUPAC2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
SMILESO=C(CN1C(=O)COc2ccccc21)Nc1ccccc1SCC(F)(F)F
InChIInChI=1S/C18H15F3N2O3S/c19-18(20,21)11-27-15-8-4-1-5-12(15)22-16(24)9-23-13-6-2-3-7-14(13)26-10-17(23)25/h1-8H,9-11H2,(H,22,24)
InChIKeyFALMJUZILLLUIL-UHFFFAOYSA-N
MW396.39 g/mol
LogP3.71
Rot. Bonds5

About 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide

2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide (PubChem CID 18144949) has the molecular formula C18H15F3N2O3S and a molecular weight of 396.39 g/mol. Its IUPAC name is 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
PubChem CID18144949
Molecular FormulaC18H15F3N2O3S
Molecular Weight396.39 g/mol
Exact Mass396.08
IUPAC Name2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
SMILESO=C(CN1C(=O)COc2ccccc21)Nc1ccccc1SCC(F)(F)F
InChIInChI=1S/C18H15F3N2O3S/c19-18(20,21)11-27-15-8-4-1-5-12(15)22-16(24)9-23-13-6-2-3-7-14(13)26-10-17(23)25/h1-8H,9-11H2,(H,22,24)
InChIKeyFALMJUZILLLUIL-UHFFFAOYSA-N
XLogP3.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chlorophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 2993365
methyl 2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 2992916
3-(3-oxo-1,4-benzoxazin-4-yl)-N-(2-prop-2-enylsulfanylphenyl)propanamide
CID 26813897
2-(3-oxo-1,4-benzoxazin-4-yl)-N-(2-thiophen-2-ylphenyl)acetamide
CID 16577576
N-(4-tert-butylphenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8779827
2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 18886648
2-(3-oxo-1,4-benzoxazin-4-yl)-N-(1-phenylethyl)acetamide
CID 3239944
N-[4-(difluoromethylsulfonyl)phenyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 26898570
2-chloro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
CID 43167988
N-(2-iodo-5-methoxyphenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 47088024
N-(4-methoxyphenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 1455414
N-(4-nitrophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18886636

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide?
The IUPAC name of 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide (CID 18144949) is 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide?
The canonical SMILES for 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide is O=C(CN1C(=O)COc2ccccc21)Nc1ccccc1SCC(F)(F)F.
What is the InChIKey of 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide?
The InChIKey is FALMJUZILLLUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O3S/c19-18(20,21)11-27-15-8-4-1-5-12(15)22-16(24)9-23-13-6-2-3-7-14(13)26-10-17(23)25/h1-8H,9-11H2,(H,22,24).
What are the key properties of 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide?
2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide has a molecular weight of 396.39 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 18144949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).