N-[(3R)-4-hydroxy-3-methylbutyl]-N,1-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide

C23H24F3N5O3S — CID 134445448

About N-[(3R)-4-hydroxy-3-methylbutyl]-N,1-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide

N-[(3R)-4-hydroxy-3-methylbutyl]-N,1-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 134445448) has the molecular formula C23H24F3N5O3S and a molecular weight of 507.54 g/mol. Its IUPAC name is N-[(3R)-4-hydroxy-3-methylbutyl]-N,1-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-4-hydroxy-3-methylbutyl]-N,1-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
• PubChem CID: 134445448
• Molecular Formula: C23H24F3N5O3S
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.16
• IUPAC Name: N-[(3R)-4-hydroxy-3-methylbutyl]-N,1-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
• SMILES: C[C@@H](CO)CCN(C)C(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C
• InChI: InChI=1S/C23H24F3N5O3S/c1-13(12-32)8-9-30(2)20(33)14-4-7-18-17(10-14)27-21(31(18)3)29-22-28-16-6-5-15(11-19(16)35-22)34-23(24,25)26/h4-7,10-11,13,32H,8-9,12H2,1-3H3,(H,27,28,29)/t13-/m1/s1
• InChIKey: JFHQFQCGYJCVMX-CYBMUJFWSA-N
• XLogP: 4.92
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-4-hydroxy-3-methylbutyl]-N,1-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?

The IUPAC name of N-[(3R)-4-hydroxy-3-methylbutyl]-N,1-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (CID 134445448) is N-[(3R)-4-hydroxy-3-methylbutyl]-N,1-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.

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

The canonical SMILES for N-[(3R)-4-hydroxy-3-methylbutyl]-N,1-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is C[C@@H](CO)CCN(C)C(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C.

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

The InChIKey is JFHQFQCGYJCVMX-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H24F3N5O3S/c1-13(12-32)8-9-30(2)20(33)14-4-7-18-17(10-14)27-21(31(18)3)29-22-28-16-6-5-15(11-19(16)35-22)34-23(24,25)26/h4-7,10-11,13,32H,8-9,12H2,1-3H3,(H,27,28,29)/t13-/m1/s1.

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

N-[(3R)-4-hydroxy-3-methylbutyl]-N,1-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 507.54 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-4-hydroxy-3-methylbutyl]-N,1-dimethyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 134445448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).