N-[2-[4-[[9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-azaspiro[5.5]undecan-3-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C47H54F3N7O5S — CID 156533449

About N-[2-[4-[[9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-azaspiro[5.5]undecan-3-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[4-[[9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-azaspiro[5.5]undecan-3-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 156533449) has the molecular formula C47H54F3N7O5S and a molecular weight of 886.05 g/mol. Its IUPAC name is N-[2-[4-[[9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-azaspiro[5.5]undecan-3-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[[9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-azaspiro[5.5]undecan-3-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 156533449
• Molecular Formula: C47H54F3N7O5S
• Molecular Weight: 886.05 g/mol
• Exact Mass: 885.39
• IUPAC Name: N-[2-[4-[[9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-azaspiro[5.5]undecan-3-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3CCC4(CC3)CCN(CC3CCC(c5nc6cc(C(C)(C)O)c(NC(=O)c7cccc(C(F)(F)F)n7)cc6s5)CC3)CC4)c21
• InChI: InChI=1S/C47H54F3N7O5S/c1-45(2,62)31-24-34-37(25-33(31)52-41(59)32-7-5-9-38(51-32)47(48,49)50)63-43(53-34)29-12-10-27(11-13-29)26-56-22-20-46(21-23-56)18-16-28(17-19-46)30-6-4-8-35-40(30)55(3)44(61)57(35)36-14-15-39(58)54-42(36)60/h4-9,24-25,27-29,36,62H,10-23,26H2,1-3H3,(H,52,59)(H,54,58,60)
• InChIKey: CEKUPTRMJLLZBV-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 151.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.05
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-azaspiro[5.5]undecan-3-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[2-[4-[[9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-azaspiro[5.5]undecan-3-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 156533449) is N-[2-[4-[[9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-azaspiro[5.5]undecan-3-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[4-[[9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-azaspiro[5.5]undecan-3-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[2-[4-[[9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-azaspiro[5.5]undecan-3-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3CCC4(CC3)CCN(CC3CCC(c5nc6cc(C(C)(C)O)c(NC(=O)c7cccc(C(F)(F)F)n7)cc6s5)CC3)CC4)c21.

What is the InChIKey of N-[2-[4-[[9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-azaspiro[5.5]undecan-3-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is CEKUPTRMJLLZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54F3N7O5S/c1-45(2,62)31-24-34-37(25-33(31)52-41(59)32-7-5-9-38(51-32)47(48,49)50)63-43(53-34)29-12-10-27(11-13-29)26-56-22-20-46(21-23-56)18-16-28(17-19-46)30-6-4-8-35-40(30)55(3)44(61)57(35)36-14-15-39(58)54-42(36)60/h4-9,24-25,27-29,36,62H,10-23,26H2,1-3H3,(H,52,59)(H,54,58,60).

What are the key properties of N-[2-[4-[[9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-azaspiro[5.5]undecan-3-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[2-[4-[[9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-azaspiro[5.5]undecan-3-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 886.05 g/mol, XLogP of 8.53, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-azaspiro[5.5]undecan-3-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 156533449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).