N-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide

C25H25F3N6O4S — CID 87361013

About N-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide

N-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 87361013) has the molecular formula C25H25F3N6O4S and a molecular weight of 562.57 g/mol. Its IUPAC name is N-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
• PubChem CID: 87361013
• Molecular Formula: C25H25F3N6O4S
• Molecular Weight: 562.57 g/mol
• Exact Mass: 562.16
• IUPAC Name: N-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
• SMILES: Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)NCC(=O)N3CCCCC3CO)ccc21
• InChI: InChI=1S/C25H25F3N6O4S/c1-33-19-8-5-14(22(37)29-12-21(36)34-9-3-2-4-15(34)13-35)10-18(19)30-23(33)32-24-31-17-7-6-16(11-20(17)39-24)38-25(26,27)28/h5-8,10-11,15,35H,2-4,9,12-13H2,1H3,(H,29,37)(H,30,31,32)
• InChIKey: GAZSZEWXSRNSAT-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 121.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.57
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (CID 87361013) is N-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.

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

The canonical SMILES for N-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)NCC(=O)N3CCCCC3CO)ccc21.

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

The InChIKey is GAZSZEWXSRNSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O4S/c1-33-19-8-5-14(22(37)29-12-21(36)34-9-3-2-4-15(34)13-35)10-18(19)30-23(33)32-24-31-17-7-6-16(11-20(17)39-24)38-25(26,27)28/h5-8,10-11,15,35H,2-4,9,12-13H2,1H3,(H,29,37)(H,30,31,32).

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

N-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 562.57 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 87361013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).