3-[4-(hydroxymethyl)cyclohexyl]-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one

C26H27F3N4O3S — CID 58397493

About 3-[4-(hydroxymethyl)cyclohexyl]-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one

3-[4-(hydroxymethyl)cyclohexyl]-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one (PubChem CID 58397493) has the molecular formula C26H27F3N4O3S and a molecular weight of 532.59 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)cyclohexyl]-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[4-(hydroxymethyl)cyclohexyl]-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one
• PubChem CID: 58397493
• Molecular Formula: C26H27F3N4O3S
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.18
• IUPAC Name: 3-[4-(hydroxymethyl)cyclohexyl]-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one
• SMILES: Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)CCC3CCC(CO)CC3)ccc21
• InChI: InChI=1S/C26H27F3N4O3S/c1-33-21-10-7-17(22(35)11-6-15-2-4-16(14-34)5-3-15)12-20(21)30-24(33)32-25-31-19-9-8-18(13-23(19)37-25)36-26(27,28)29/h7-10,12-13,15-16,34H,2-6,11,14H2,1H3,(H,30,31,32)
• InChIKey: DWNBAHPUXWDHPI-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 89.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)cyclohexyl]-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one?

The IUPAC name of 3-[4-(hydroxymethyl)cyclohexyl]-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one (CID 58397493) is 3-[4-(hydroxymethyl)cyclohexyl]-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one.

What is the SMILES notation for 3-[4-(hydroxymethyl)cyclohexyl]-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one?

The canonical SMILES for 3-[4-(hydroxymethyl)cyclohexyl]-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one is Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)CCC3CCC(CO)CC3)ccc21.

What is the InChIKey of 3-[4-(hydroxymethyl)cyclohexyl]-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one?

The InChIKey is DWNBAHPUXWDHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3S/c1-33-21-10-7-17(22(35)11-6-15-2-4-16(14-34)5-3-15)12-20(21)30-24(33)32-25-31-19-9-8-18(13-23(19)37-25)36-26(27,28)29/h7-10,12-13,15-16,34H,2-6,11,14H2,1H3,(H,30,31,32).

What are the key properties of 3-[4-(hydroxymethyl)cyclohexyl]-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one?

3-[4-(hydroxymethyl)cyclohexyl]-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one has a molecular weight of 532.59 g/mol, XLogP of 6.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(hydroxymethyl)cyclohexyl]-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]propan-1-one is sourced from PubChem (CID 58397493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).