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

C22H24F3N3O3S — CID 46522671

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

N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide (PubChem CID 46522671) has the molecular formula C22H24F3N3O3S and a molecular weight of 467.51 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
• PubChem CID: 46522671
• Molecular Formula: C22H24F3N3O3S
• Molecular Weight: 467.51 g/mol
• Exact Mass: 467.15
• IUPAC Name: N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
• SMILES: COc1cccc(C(CNC(=O)CC2Sc3ccc(C(F)(F)F)cc3NC2=O)N(C)C)c1
• InChI: InChI=1S/C22H24F3N3O3S/c1-28(2)17(13-5-4-6-15(9-13)31-3)12-26-20(29)11-19-21(30)27-16-10-14(22(23,24)25)7-8-18(16)32-19/h4-10,17,19H,11-12H2,1-3H3,(H,26,29)(H,27,30)
• InChIKey: UIDUEBRXHPAOGC-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.51
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide (CID 46522671) is N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide.

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

The canonical SMILES for N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide is COc1cccc(C(CNC(=O)CC2Sc3ccc(C(F)(F)F)cc3NC2=O)N(C)C)c1.

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

The InChIKey is UIDUEBRXHPAOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O3S/c1-28(2)17(13-5-4-6-15(9-13)31-3)12-26-20(29)11-19-21(30)27-16-10-14(22(23,24)25)7-8-18(16)32-19/h4-10,17,19H,11-12H2,1-3H3,(H,26,29)(H,27,30).

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

N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 467.51 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 46522671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).