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

C20H17F3N4O2S — CID 47094654

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

N-[1-(1H-benzimidazol-2-yl)ethyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide (PubChem CID 47094654) has the molecular formula C20H17F3N4O2S and a molecular weight of 434.44 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)ethyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-(1H-benzimidazol-2-yl)ethyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
• PubChem CID: 47094654
• Molecular Formula: C20H17F3N4O2S
• Molecular Weight: 434.44 g/mol
• Exact Mass: 434.10
• IUPAC Name: N-[1-(1H-benzimidazol-2-yl)ethyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
• SMILES: CC(NC(=O)CC1Sc2ccc(C(F)(F)F)cc2NC1=O)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C20H17F3N4O2S/c1-10(18-25-12-4-2-3-5-13(12)26-18)24-17(28)9-16-19(29)27-14-8-11(20(21,22)23)6-7-15(14)30-16/h2-8,10,16H,9H2,1H3,(H,24,28)(H,25,26)(H,27,29)
• InChIKey: TVAMCAGTAYJOPB-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.44
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[1-(1H-benzimidazol-2-yl)ethyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide (CID 47094654) is N-[1-(1H-benzimidazol-2-yl)ethyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide.

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

The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)ethyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide is CC(NC(=O)CC1Sc2ccc(C(F)(F)F)cc2NC1=O)c1nc2ccccc2[nH]1.

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

The InChIKey is TVAMCAGTAYJOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2S/c1-10(18-25-12-4-2-3-5-13(12)26-18)24-17(28)9-16-19(29)27-14-8-11(20(21,22)23)6-7-15(14)30-16/h2-8,10,16H,9H2,1H3,(H,24,28)(H,25,26)(H,27,29).

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

N-[1-(1H-benzimidazol-2-yl)ethyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 434.44 g/mol, XLogP of 4.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1H-benzimidazol-2-yl)ethyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 47094654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).