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

C47H52F3N7O6S — CID 166678888

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

N-[2-[4-[[[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 166678888) has the molecular formula C47H52F3N7O6S and a molecular weight of 900.04 g/mol. Its IUPAC name is N-[2-[4-[[[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[[[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 166678888
• Molecular Formula: C47H52F3N7O6S
• Molecular Weight: 900.04 g/mol
• Exact Mass: 899.37
• IUPAC Name: N-[2-[4-[[[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: COc1cc2nc(C3CCC(CN(C)C4CCC5(CC4)CC(CCNc4cccc6c4C(=O)N(C4CCC(=O)NC4=O)C6=O)C5)CC3)sc2cc1NC(=O)c1cccc(C(F)(F)F)n1
• InChI: InChI=1S/C47H52F3N7O6S/c1-56(25-26-9-11-28(12-10-26)43-54-34-21-36(63-2)33(22-37(34)64-43)53-41(59)32-7-4-8-38(52-32)47(48,49)50)29-15-18-46(19-16-29)23-27(24-46)17-20-51-31-6-3-5-30-40(31)45(62)57(44(30)61)35-13-14-39(58)55-42(35)60/h3-8,21-22,26-29,35,51H,9-20,23-25H2,1-2H3,(H,53,59)(H,55,58,60)
• InChIKey: UGRXNKUFXOQKSU-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 162.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.04
LogP ≤ 5	8.42
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-[[[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[2-[4-[[[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 166678888) is N-[2-[4-[[[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]spiro[3.5]nonan-7-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-[[[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[2-[4-[[[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is COc1cc2nc(C3CCC(CN(C)C4CCC5(CC4)CC(CCNc4cccc6c4C(=O)N(C4CCC(=O)NC4=O)C6=O)C5)CC3)sc2cc1NC(=O)c1cccc(C(F)(F)F)n1.

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

The InChIKey is UGRXNKUFXOQKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52F3N7O6S/c1-56(25-26-9-11-28(12-10-26)43-54-34-21-36(63-2)33(22-37(34)64-43)53-41(59)32-7-4-8-38(52-32)47(48,49)50)29-15-18-46(19-16-29)23-27(24-46)17-20-51-31-6-3-5-30-40(31)45(62)57(44(30)61)35-13-14-39(58)55-42(35)60/h3-8,21-22,26-29,35,51H,9-20,23-25H2,1-2H3,(H,53,59)(H,55,58,60).

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

N-[2-[4-[[[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 900.04 g/mol, XLogP of 8.42, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]-5-methoxy-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 166678888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).