N-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C47H52F3N7O6S — CID 155449252

About N-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 155449252) has the molecular formula C47H52F3N7O6S and a molecular weight of 900.04 g/mol. Its IUPAC name is N-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 155449252
• Molecular Formula: C47H52F3N7O6S
• Molecular Weight: 900.04 g/mol
• Exact Mass: 899.37
• IUPAC Name: N-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: CN(CC1CCC(c2nc3cc(C(C)(C)O)c(NC(=O)c4cccc(C(F)(F)F)n4)cc3s2)CC1)C1CCC2(CC1)CC(Nc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)C2
• InChI: InChI=1S/C47H52F3N7O6S/c1-45(2,63)30-20-34-36(21-33(30)53-40(59)32-8-5-9-37(52-32)47(48,49)50)64-42(54-34)26-12-10-25(11-13-26)24-56(3)28-16-18-46(19-17-28)22-27(23-46)51-31-7-4-6-29-39(31)44(62)57(43(29)61)35-14-15-38(58)55-41(35)60/h4-9,20-21,25-28,35,51,63H,10-19,22-24H2,1-3H3,(H,53,59)(H,55,58,60)
• InChIKey: WJCXOXCGPHVHKJ-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 173.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.04
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	4
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-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 155449252) is N-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]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-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CN(CC1CCC(c2nc3cc(C(C)(C)O)c(NC(=O)c4cccc(C(F)(F)F)n4)cc3s2)CC1)C1CCC2(CC1)CC(Nc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)C2.

What is the InChIKey of N-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is WJCXOXCGPHVHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52F3N7O6S/c1-45(2,63)30-20-34-36(21-33(30)53-40(59)32-8-5-9-37(52-32)47(48,49)50)64-42(54-34)26-12-10-25(11-13-26)24-56(3)28-16-18-46(19-17-28)22-27(23-46)51-31-7-4-6-29-39(31)44(62)57(43(29)61)35-14-15-38(58)55-41(35)60/h4-9,20-21,25-28,35,51,63H,10-19,22-24H2,1-3H3,(H,53,59)(H,55,58,60).

What are the key properties of N-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 900.04 g/mol, XLogP of 8.00, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 155449252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).