N-[2-[[2-(dimethylamino)acetyl]amino]ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide

C23H24F3N7O3S — CID 53356229

About N-[2-[[2-(dimethylamino)acetyl]amino]ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide

N-[2-[[2-(dimethylamino)acetyl]amino]ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 53356229) has the molecular formula C23H24F3N7O3S and a molecular weight of 535.55 g/mol. Its IUPAC name is N-[2-[[2-(dimethylamino)acetyl]amino]ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[2-(dimethylamino)acetyl]amino]ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
• PubChem CID: 53356229
• Molecular Formula: C23H24F3N7O3S
• Molecular Weight: 535.55 g/mol
• Exact Mass: 535.16
• IUPAC Name: N-[2-[[2-(dimethylamino)acetyl]amino]ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
• SMILES: CN(C)CC(=O)NCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C
• InChI: InChI=1S/C23H24F3N7O3S/c1-32(2)12-19(34)27-8-9-28-20(35)13-4-7-17-16(10-13)29-21(33(17)3)31-22-30-15-6-5-14(11-18(15)37-22)36-23(24,25)26/h4-7,10-11H,8-9,12H2,1-3H3,(H,27,34)(H,28,35)(H,29,30,31)
• InChIKey: LPKNVHGRPMBVGG-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 113.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.55
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(dimethylamino)acetyl]amino]ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?

The IUPAC name of N-[2-[[2-(dimethylamino)acetyl]amino]ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (CID 53356229) is N-[2-[[2-(dimethylamino)acetyl]amino]ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.

What is the SMILES notation for N-[2-[[2-(dimethylamino)acetyl]amino]ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?

The canonical SMILES for N-[2-[[2-(dimethylamino)acetyl]amino]ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is CN(C)CC(=O)NCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C.

What is the InChIKey of N-[2-[[2-(dimethylamino)acetyl]amino]ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?

The InChIKey is LPKNVHGRPMBVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N7O3S/c1-32(2)12-19(34)27-8-9-28-20(35)13-4-7-17-16(10-13)29-21(33(17)3)31-22-30-15-6-5-14(11-18(15)37-22)36-23(24,25)26/h4-7,10-11H,8-9,12H2,1-3H3,(H,27,34)(H,28,35)(H,29,30,31).

What are the key properties of N-[2-[[2-(dimethylamino)acetyl]amino]ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?

N-[2-[[2-(dimethylamino)acetyl]amino]ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 535.55 g/mol, XLogP of 3.23, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-(dimethylamino)acetyl]amino]ethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 53356229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).