N-[4-(dimethylamino)phenyl]-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide

C19H18F3N3O2S — CID 1163948

IUPACN-[4-(dimethylamino)phenyl]-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
SMILESCN(C)c1ccc(NC(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)cc1
InChIInChI=1S/C19H18F3N3O2S/c1-25(2)13-6-4-12(5-7-13)23-17(26)10-16-18(27)24-14-9-11(19(20,21)22)3-8-15(14)28-16/h3-9,16H,10H2,1-2H3,(H,23,26)(H,24,27)/t16-/m0/s1
InChIKeyFFAHDVHHJPHEEQ-INIZCTEOSA-N
MW409.43 g/mol
LogP4.21
Rot. Bonds4

About N-[4-(dimethylamino)phenyl]-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide

N-[4-(dimethylamino)phenyl]-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide (PubChem CID 1163948) has the molecular formula C19H18F3N3O2S and a molecular weight of 409.43 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
PubChem CID1163948
Molecular FormulaC19H18F3N3O2S
Molecular Weight409.43 g/mol
Exact Mass409.11
IUPAC NameN-[4-(dimethylamino)phenyl]-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
SMILESCN(C)c1ccc(NC(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)cc1
InChIInChI=1S/C19H18F3N3O2S/c1-25(2)13-6-4-12(5-7-13)23-17(26)10-16-18(27)24-14-9-11(19(20,21)22)3-8-15(14)28-16/h3-9,16H,10H2,1-2H3,(H,23,26)(H,24,27)/t16-/m0/s1
InChIKeyFFAHDVHHJPHEEQ-INIZCTEOSA-N
XLogP4.21
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(diethylamino)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 46410256
N-(4-acetamidophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1093113
N-(4-acetylphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1193301
N-(4-ethylphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 2972384
[4-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]phenyl] acetate
CID 1073064
N-(4-nitrophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 7116072
N-(3,5-dichlorophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1305748
N-[4-(difluoromethoxy)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 2912698
N-[4-(difluoromethylsulfanyl)phenyl]-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1183530
3-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoic acid
CID 1083708
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 1069348
N-[3-[(2-methoxyacetyl)amino]phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 46585005

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide (CID 1163948) is N-[4-(dimethylamino)phenyl]-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide is CN(C)c1ccc(NC(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)cc1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The InChIKey is FFAHDVHHJPHEEQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18F3N3O2S/c1-25(2)13-6-4-12(5-7-13)23-17(26)10-16-18(27)24-14-9-11(19(20,21)22)3-8-15(14)28-16/h3-9,16H,10H2,1-2H3,(H,23,26)(H,24,27)/t16-/m0/s1.
What are the key properties of N-[4-(dimethylamino)phenyl]-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
N-[4-(dimethylamino)phenyl]-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 409.43 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 1163948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).