5-(dimethylamino)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one

C23H24F3N5O2S — CID 58397404

About 5-(dimethylamino)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one

5-(dimethylamino)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one (PubChem CID 58397404) has the molecular formula C23H24F3N5O2S and a molecular weight of 491.54 g/mol. Its IUPAC name is 5-(dimethylamino)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one.

Molecular Properties

• Compound Name: 5-(dimethylamino)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
• PubChem CID: 58397404
• Molecular Formula: C23H24F3N5O2S
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.16
• IUPAC Name: 5-(dimethylamino)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
• SMILES: CN(C)CCCCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C
• InChI: InChI=1S/C23H24F3N5O2S/c1-30(2)11-5-4-6-19(32)14-7-10-18-17(12-14)27-21(31(18)3)29-22-28-16-9-8-15(13-20(16)34-22)33-23(24,25)26/h7-10,12-13H,4-6,11H2,1-3H3,(H,27,28,29)
• InChIKey: AYIWSMRAEIFXAH-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one?

The IUPAC name of 5-(dimethylamino)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one (CID 58397404) is 5-(dimethylamino)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one.

What is the SMILES notation for 5-(dimethylamino)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one?

The canonical SMILES for 5-(dimethylamino)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one is CN(C)CCCCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C.

What is the InChIKey of 5-(dimethylamino)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one?

The InChIKey is AYIWSMRAEIFXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O2S/c1-30(2)11-5-4-6-19(32)14-7-10-18-17(12-14)27-21(31(18)3)29-22-28-16-9-8-15(13-20(16)34-22)33-23(24,25)26/h7-10,12-13H,4-6,11H2,1-3H3,(H,27,28,29).

What are the key properties of 5-(dimethylamino)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one?

5-(dimethylamino)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one has a molecular weight of 491.54 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(dimethylamino)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one is sourced from PubChem (CID 58397404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).