N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-hydroxy-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C44H48F3N7O7S — CID 175620436

About N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-hydroxy-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-hydroxy-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 175620436) has the molecular formula C44H48F3N7O7S and a molecular weight of 875.97 g/mol. Its IUPAC name is N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-hydroxy-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-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-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-hydroxy-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 175620436
• Molecular Formula: C44H48F3N7O7S
• Molecular Weight: 875.97 g/mol
• Exact Mass: 875.33
• IUPAC Name: N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-hydroxy-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: CC(C)(O)c1cc2nc(C3CCC(CN4CCC(CCNc5c(O)ccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)sc2cc1NC(=O)c1cccc(C(F)(F)F)n1
• InChI: InChI=1S/C44H48F3N7O7S/c1-43(2,61)27-20-30-33(21-29(27)50-38(57)28-4-3-5-34(49-28)44(45,46)47)62-40(51-30)25-8-6-24(7-9-25)22-53-18-15-23(16-19-53)14-17-48-37-32(55)12-10-26-36(37)42(60)54(41(26)59)31-11-13-35(56)52-39(31)58/h3-5,10,12,20-21,23-25,31,48,55,61H,6-9,11,13-19,22H2,1-2H3,(H,50,57)(H,52,56,58)
• InChIKey: JDIFIFZEQOSZAJ-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 194.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.97
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-hydroxy-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-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-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-hydroxy-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 175620436) is N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-hydroxy-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-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-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-hydroxy-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-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-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-hydroxy-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CC(C)(O)c1cc2nc(C3CCC(CN4CCC(CCNc5c(O)ccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)sc2cc1NC(=O)c1cccc(C(F)(F)F)n1.

What is the InChIKey of N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-hydroxy-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is JDIFIFZEQOSZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48F3N7O7S/c1-43(2,61)27-20-30-33(21-29(27)50-38(57)28-4-3-5-34(49-28)44(45,46)47)62-40(51-30)25-8-6-24(7-9-25)22-53-18-15-23(16-19-53)14-17-48-37-32(55)12-10-26-36(37)42(60)54(41(26)59)31-11-13-35(56)52-39(31)58/h3-5,10,12,20-21,23-25,31,48,55,61H,6-9,11,13-19,22H2,1-2H3,(H,50,57)(H,52,56,58).

What are the key properties of N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-hydroxy-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-hydroxy-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 875.97 g/mol, XLogP of 6.78, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-hydroxy-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 175620436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).