N-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide

C25H27F3N6O3S — CID 155083700

About N-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide

N-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 155083700) has the molecular formula C25H27F3N6O3S and a molecular weight of 548.59 g/mol. Its IUPAC name is N-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
• PubChem CID: 155083700
• Molecular Formula: C25H27F3N6O3S
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.18
• IUPAC Name: N-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
• SMILES: COCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C1CCN(C)CC1
• InChI: InChI=1S/C25H27F3N6O3S/c1-33-10-7-16(8-11-33)34-20-6-3-15(22(35)29-9-12-36-2)13-19(20)30-23(34)32-24-31-18-5-4-17(14-21(18)38-24)37-25(26,27)28/h3-6,13-14,16H,7-12H2,1-2H3,(H,29,35)(H,30,31,32)
• InChIKey: YPDVBICQFRTFJY-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 93.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
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-methoxyethyl)-1-(1-methylpiperidin-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?

The IUPAC name of N-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (CID 155083700) is N-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.

What is the SMILES notation for N-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?

The canonical SMILES for N-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is COCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C1CCN(C)CC1.

What is the InChIKey of N-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?

The InChIKey is YPDVBICQFRTFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O3S/c1-33-10-7-16(8-11-33)34-20-6-3-15(22(35)29-9-12-36-2)13-19(20)30-23(34)32-24-31-18-5-4-17(14-21(18)38-24)37-25(26,27)28/h3-6,13-14,16H,7-12H2,1-2H3,(H,29,35)(H,30,31,32).

What are the key properties of N-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?

N-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 548.59 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 155083700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).