N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide

C28H32F3N3O2S — CID 46372824

IUPACN-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
SMILESCC1CC(C)CN(CCCNC(=O)CN2C(=O)/C(=C/c3ccc(C(F)(F)F)cc3)Sc3ccccc32)C1
InChIInChI=1S/C28H32F3N3O2S/c1-19-14-20(2)17-33(16-19)13-5-12-32-26(35)18-34-23-6-3-4-7-24(23)37-25(27(34)36)15-21-8-10-22(11-9-21)28(29,30)31/h3-4,6-11,15,19-20H,5,12-14,16-18H2,1-2H3,(H,32,35)/b25-15-
InChIKeyBEPMNOXZHSQAHN-MYYYXRDXSA-N
MW531.64 g/mol
LogP5.67
Rot. Bonds7

About N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide

N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide (PubChem CID 46372824) has the molecular formula C28H32F3N3O2S and a molecular weight of 531.64 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
PubChem CID46372824
Molecular FormulaC28H32F3N3O2S
Molecular Weight531.64 g/mol
Exact Mass531.22
IUPAC NameN-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
SMILESCC1CC(C)CN(CCCNC(=O)CN2C(=O)/C(=C/c3ccc(C(F)(F)F)cc3)Sc3ccccc32)C1
InChIInChI=1S/C28H32F3N3O2S/c1-19-14-20(2)17-33(16-19)13-5-12-32-26(35)18-34-23-6-3-4-7-24(23)37-25(27(34)36)15-21-8-10-22(11-9-21)28(29,30)31/h3-4,6-11,15,19-20H,5,12-14,16-18H2,1-2H3,(H,32,35)/b25-15-
InChIKeyBEPMNOXZHSQAHN-MYYYXRDXSA-N
XLogP5.67
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 92657318
2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 46251060
N-(3-methylbutyl)-2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 3470976
2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide
CID 92657349
N-methyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 46251059
benzyl-methyl-[2-[[2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetyl]amino]ethyl]azanium
CID 3698337
N-[2-(N-ethylanilino)ethyl]-2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 3470973
2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetic acid
CID 3628338
N-cyclohexyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 46251057
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 6261680
2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-benzylpiperidin-1-yl)propyl]acetamide
CID 46372627
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 3541669

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide?
The IUPAC name of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide (CID 46372824) is N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide.
What is the SMILES notation for N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide?
The canonical SMILES for N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide is CC1CC(C)CN(CCCNC(=O)CN2C(=O)/C(=C/c3ccc(C(F)(F)F)cc3)Sc3ccccc32)C1.
What is the InChIKey of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide?
The InChIKey is BEPMNOXZHSQAHN-MYYYXRDXSA-N. The full InChI is InChI=1S/C28H32F3N3O2S/c1-19-14-20(2)17-33(16-19)13-5-12-32-26(35)18-34-23-6-3-4-7-24(23)37-25(27(34)36)15-21-8-10-22(11-9-21)28(29,30)31/h3-4,6-11,15,19-20H,5,12-14,16-18H2,1-2H3,(H,32,35)/b25-15-.
What are the key properties of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide?
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide has a molecular weight of 531.64 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide is sourced from PubChem (CID 46372824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).