N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C41H44F4N8O5S — CID 167191849

About N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 167191849) has the molecular formula C41H44F4N8O5S and a molecular weight of 836.91 g/mol. Its IUPAC name is N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 167191849
• Molecular Formula: C41H44F4N8O5S
• Molecular Weight: 836.91 g/mol
• Exact Mass: 836.31
• IUPAC Name: N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: COc1cc2nc(C3CCC(CN(C)C4CCN(c5cc(F)cc6c5n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)CC3)sc2cc1NC(=O)c1cccc(C(F)(F)F)n1
• InChI: InChI=1S/C41H44F4N8O5S/c1-50(25-13-15-52(16-14-25)30-17-24(42)18-31-36(30)51(2)40(57)53(31)29-11-12-35(54)49-38(29)56)21-22-7-9-23(10-8-22)39-48-28-19-32(58-3)27(20-33(28)59-39)47-37(55)26-5-4-6-34(46-26)41(43,44)45/h4-6,17-20,22-23,25,29H,7-16,21H2,1-3H3,(H,47,55)(H,49,54,56)
• InChIKey: ZVGNELICWHJYRH-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 143.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.91
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 167191849) is N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is COc1cc2nc(C3CCC(CN(C)C4CCN(c5cc(F)cc6c5n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)CC3)sc2cc1NC(=O)c1cccc(C(F)(F)F)n1.

What is the InChIKey of N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is ZVGNELICWHJYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44F4N8O5S/c1-50(25-13-15-52(16-14-25)30-17-24(42)18-31-36(30)51(2)40(57)53(31)29-11-12-35(54)49-38(29)56)21-22-7-9-23(10-8-22)39-48-28-19-32(58-3)27(20-33(28)59-39)47-37(55)26-5-4-6-34(46-26)41(43,44)45/h4-6,17-20,22-23,25,29H,7-16,21H2,1-3H3,(H,47,55)(H,49,54,56).

What are the key properties of N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 836.91 g/mol, XLogP of 6.62, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 167191849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).