N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-[2-[[2-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]carbamoyl]-3-pyridinyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide

C81H86F3N15O10S2 — CID 156533613

About N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-[2-[[2-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]carbamoyl]-3-pyridinyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide

N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-[2-[[2-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]carbamoyl]-3-pyridinyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide (PubChem CID 156533613) has the molecular formula C81H86F3N15O10S2 and a molecular weight of 1550.80 g/mol. Its IUPAC name is N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-[2-[[2-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]carbamoyl]-3-pyridinyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-[2-[[2-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]carbamoyl]-3-pyridinyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
• PubChem CID: 156533613
• Molecular Formula: C81H86F3N15O10S2
• Molecular Weight: 1550.80 g/mol
• Exact Mass: 1549.61
• IUPAC Name: N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-[2-[[2-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]carbamoyl]-3-pyridinyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
• SMILES: CN(CC#Cc1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O)CC1CCC(c2nc3cc(C(C)(C)O)c(NC(=O)c4ncccc4-c4cc(C(=O)Nc5cc6sc(C7CCC(CN8CCC(c9cccc%10c9n(C)c(=O)n%10C9CCC(=O)NC9=O)CC8)CC7)nc6cc5C(C)(C)O)nc(C(F)(F)F)n4)cc3s2)CC1
• InChI: InChI=1S/C81H86F3N15O10S2/c1-79(2,108)51-36-56-63(110-75(88-56)48-24-20-44(21-25-48)42-97-34-30-45(31-35-97)49-14-9-17-60-69(49)96(7)78(107)99(60)62-27-29-66(101)93-72(62)104)39-54(51)86-70(102)58-38-53(90-76(91-58)81(82,83)84)50-15-10-32-85-67(50)73(105)87-55-40-64-57(37-52(55)80(3,4)109)89-74(111-64)47-22-18-43(19-23-47)41-94(5)33-11-13-46-12-8-16-59-68(46)95(6)77(106)98(59)61-26-28-65(100)92-71(61)103/h8-10,12,14-17,32,36-40,43-45,47-48,61-62,108-109H,18-31,33-35,41-42H2,1-7H3,(H,86,102)(H,87,105)(H,92,100,103)(H,93,101,104)
• InChIKey: IVWNSYVYRYVFRX-UHFFFAOYSA-N
• XLogP: 11.41
• TPSA: 315.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1550.80
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-[2-[[2-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]carbamoyl]-3-pyridinyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?

The IUPAC name of N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-[2-[[2-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]carbamoyl]-3-pyridinyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide (CID 156533613) is N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-[2-[[2-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]carbamoyl]-3-pyridinyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide.

What is the SMILES notation for N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-[2-[[2-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]carbamoyl]-3-pyridinyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?

The canonical SMILES for N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-[2-[[2-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]carbamoyl]-3-pyridinyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide is CN(CC#Cc1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O)CC1CCC(c2nc3cc(C(C)(C)O)c(NC(=O)c4ncccc4-c4cc(C(=O)Nc5cc6sc(C7CCC(CN8CCC(c9cccc%10c9n(C)c(=O)n%10C9CCC(=O)NC9=O)CC8)CC7)nc6cc5C(C)(C)O)nc(C(F)(F)F)n4)cc3s2)CC1.

What is the InChIKey of N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-[2-[[2-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]carbamoyl]-3-pyridinyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?

The InChIKey is IVWNSYVYRYVFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H86F3N15O10S2/c1-79(2,108)51-36-56-63(110-75(88-56)48-24-20-44(21-25-48)42-97-34-30-45(31-35-97)49-14-9-17-60-69(49)96(7)78(107)99(60)62-27-29-66(101)93-72(62)104)39-54(51)86-70(102)58-38-53(90-76(91-58)81(82,83)84)50-15-10-32-85-67(50)73(105)87-55-40-64-57(37-52(55)80(3,4)109)89-74(111-64)47-22-18-43(19-23-47)41-94(5)33-11-13-46-12-8-16-59-68(46)95(6)77(106)98(59)61-26-28-65(100)92-71(61)103/h8-10,12,14-17,32,36-40,43-45,47-48,61-62,108-109H,18-31,33-35,41-42H2,1-7H3,(H,86,102)(H,87,105)(H,92,100,103)(H,93,101,104).

What are the key properties of N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-[2-[[2-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]carbamoyl]-3-pyridinyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?

N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-[2-[[2-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]carbamoyl]-3-pyridinyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide has a molecular weight of 1550.80 g/mol, XLogP of 11.41, 17 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-[2-[[2-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]carbamoyl]-3-pyridinyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 156533613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).