2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-pentan-3-ylacetamide

C16H19F3N2O2S — CID 41022573

IUPAC2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O
InChIInChI=1S/C16H19F3N2O2S/c1-3-10(4-2)20-14(22)8-13-15(23)21-11-7-9(16(17,18)19)5-6-12(11)24-13/h5-7,10,13H,3-4,8H2,1-2H3,(H,20,22)(H,21,23)/t13-/m0/s1
InChIKeyWOYLZNOGQIKNOD-ZDUSSCGKSA-N
MW360.40 g/mol
LogP3.81
Rot. Bonds5

About 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-pentan-3-ylacetamide

2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-pentan-3-ylacetamide (PubChem CID 41022573) has the molecular formula C16H19F3N2O2S and a molecular weight of 360.40 g/mol. Its IUPAC name is 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-pentan-3-ylacetamide.

Molecular Properties

Compound Name2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-pentan-3-ylacetamide
PubChem CID41022573
Molecular FormulaC16H19F3N2O2S
Molecular Weight360.40 g/mol
Exact Mass360.11
IUPAC Name2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O
InChIInChI=1S/C16H19F3N2O2S/c1-3-10(4-2)20-14(22)8-13-15(23)21-11-7-9(16(17,18)19)5-6-12(11)24-13/h5-7,10,13H,3-4,8H2,1-2H3,(H,20,22)(H,21,23)/t13-/m0/s1
InChIKeyWOYLZNOGQIKNOD-ZDUSSCGKSA-N
XLogP3.81
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 1177891
2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid
CID 7131971
methyl 2-[[2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]acetate
CID 41037179
N-(4-acetamidophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1093113
ethyl N-[[2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]carbamate
CID 42927248
N-(4-ethylphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 2972384
N-(3,5-dichlorophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1305748
N-[4-(diethylamino)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 46410256
2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2242125
2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-prop-2-enylacetamide
CID 7455836
N-(4-acetylphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1193301
N-[4-(dimethylamino)phenyl]-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1163948

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-pentan-3-ylacetamide?
The IUPAC name of 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-pentan-3-ylacetamide (CID 41022573) is 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-pentan-3-ylacetamide.
What is the SMILES notation for 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-pentan-3-ylacetamide?
The canonical SMILES for 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-pentan-3-ylacetamide is CCC(CC)NC(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O.
What is the InChIKey of 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-pentan-3-ylacetamide?
The InChIKey is WOYLZNOGQIKNOD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19F3N2O2S/c1-3-10(4-2)20-14(22)8-13-15(23)21-11-7-9(16(17,18)19)5-6-12(11)24-13/h5-7,10,13H,3-4,8H2,1-2H3,(H,20,22)(H,21,23)/t13-/m0/s1.
What are the key properties of 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-pentan-3-ylacetamide?
2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-pentan-3-ylacetamide has a molecular weight of 360.40 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-pentan-3-ylacetamide is sourced from PubChem (CID 41022573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).