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

C20H18F3N3O4S — CID 46585005

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

N-[3-[(2-methoxyacetyl)amino]phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide (PubChem CID 46585005) has the molecular formula C20H18F3N3O4S and a molecular weight of 453.44 g/mol. Its IUPAC name is N-[3-[(2-methoxyacetyl)amino]phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(2-methoxyacetyl)amino]phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
• PubChem CID: 46585005
• Molecular Formula: C20H18F3N3O4S
• Molecular Weight: 453.44 g/mol
• Exact Mass: 453.10
• IUPAC Name: N-[3-[(2-methoxyacetyl)amino]phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
• SMILES: COCC(=O)Nc1cccc(NC(=O)CC2Sc3ccc(C(F)(F)F)cc3NC2=O)c1
• InChI: InChI=1S/C20H18F3N3O4S/c1-30-10-18(28)25-13-4-2-3-12(8-13)24-17(27)9-16-19(29)26-14-7-11(20(21,22)23)5-6-15(14)31-16/h2-8,16H,9-10H2,1H3,(H,24,27)(H,25,28)(H,26,29)
• InChIKey: OSSZQKHSZJWBGK-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.44
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-methoxyacetyl)amino]phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?

The IUPAC name of N-[3-[(2-methoxyacetyl)amino]phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide (CID 46585005) is N-[3-[(2-methoxyacetyl)amino]phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide.

What is the SMILES notation for N-[3-[(2-methoxyacetyl)amino]phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?

The canonical SMILES for N-[3-[(2-methoxyacetyl)amino]phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide is COCC(=O)Nc1cccc(NC(=O)CC2Sc3ccc(C(F)(F)F)cc3NC2=O)c1.

What is the InChIKey of N-[3-[(2-methoxyacetyl)amino]phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?

The InChIKey is OSSZQKHSZJWBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4S/c1-30-10-18(28)25-13-4-2-3-12(8-13)24-17(27)9-16-19(29)26-14-7-11(20(21,22)23)5-6-15(14)31-16/h2-8,16H,9-10H2,1H3,(H,24,27)(H,25,28)(H,26,29).

What are the key properties of N-[3-[(2-methoxyacetyl)amino]phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?

N-[3-[(2-methoxyacetyl)amino]phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 453.44 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2-methoxyacetyl)amino]phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 46585005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).