2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide

C22H19F3N4O2S — CID 16613852

IUPAC2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
SMILESO=C(CC1Sc2ccc(C(F)(F)F)cc2NC1=O)NCCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C22H19F3N4O2S/c23-22(24,25)15-6-7-18-17(10-15)28-21(31)19(32-18)11-20(30)26-9-8-14-12-27-29(13-14)16-4-2-1-3-5-16/h1-7,10,12-13,19H,8-9,11H2,(H,26,30)(H,28,31)
InChIKeyWLHHKQVWCBAEHR-UHFFFAOYSA-N
MW460.48 g/mol
LogP4.05
Rot. Bonds6

About 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide

2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide (PubChem CID 16613852) has the molecular formula C22H19F3N4O2S and a molecular weight of 460.48 g/mol. Its IUPAC name is 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
PubChem CID16613852
Molecular FormulaC22H19F3N4O2S
Molecular Weight460.48 g/mol
Exact Mass460.12
IUPAC Name2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
SMILESO=C(CC1Sc2ccc(C(F)(F)F)cc2NC1=O)NCCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C22H19F3N4O2S/c23-22(24,25)15-6-7-18-17(10-15)28-21(31)19(32-18)11-20(30)26-9-8-14-12-27-29(13-14)16-4-2-1-3-5-16/h1-7,10,12-13,19H,8-9,11H2,(H,26,30)(H,28,31)
InChIKeyWLHHKQVWCBAEHR-UHFFFAOYSA-N
XLogP4.05
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide?
The IUPAC name of 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide (CID 16613852) is 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide.
What is the SMILES notation for 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide?
The canonical SMILES for 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide is O=C(CC1Sc2ccc(C(F)(F)F)cc2NC1=O)NCCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide?
The InChIKey is WLHHKQVWCBAEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O2S/c23-22(24,25)15-6-7-18-17(10-15)28-21(31)19(32-18)11-20(30)26-9-8-14-12-27-29(13-14)16-4-2-1-3-5-16/h1-7,10,12-13,19H,8-9,11H2,(H,26,30)(H,28,31).
What are the key properties of 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide?
2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide has a molecular weight of 460.48 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide is sourced from PubChem (CID 16613852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).