N-[2-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-2-azaspiro[3.3]heptan-2-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-2-methylpyrimidine-4-carboxamide

C44H50N8O6S — CID 159414805

About N-[2-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-2-azaspiro[3.3]heptan-2-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-2-methylpyrimidine-4-carboxamide

N-[2-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-2-azaspiro[3.3]heptan-2-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-2-methylpyrimidine-4-carboxamide (PubChem CID 159414805) has the molecular formula C44H50N8O6S and a molecular weight of 819.00 g/mol. Its IUPAC name is N-[2-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-2-azaspiro[3.3]heptan-2-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-2-azaspiro[3.3]heptan-2-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-2-methylpyrimidine-4-carboxamide
• PubChem CID: 159414805
• Molecular Formula: C44H50N8O6S
• Molecular Weight: 819.00 g/mol
• Exact Mass: 818.36
• IUPAC Name: N-[2-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-2-azaspiro[3.3]heptan-2-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-2-methylpyrimidine-4-carboxamide
• SMILES: Cc1nccc(C(=O)Nc2cc3sc(C4CCC(CN5CC6(CC(CCNc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)C5)CC4)nc3cc2C(C)(C)O)n1
• InChI: InChI=1S/C44H50N8O6S/c1-24-45-16-14-31(47-24)38(54)48-32-18-35-33(17-29(32)43(2,3)58)49-40(59-35)27-9-7-25(8-10-27)21-51-22-44(23-51)19-26(20-44)13-15-46-30-6-4-5-28-37(30)42(57)52(41(28)56)34-11-12-36(53)50-39(34)55/h4-6,14,16-18,25-27,34,46,58H,7-13,15,19-23H2,1-3H3,(H,48,54)(H,50,53,55)
• InChIKey: LPAKWPMJGDFAAW-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 186.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.00
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-2-azaspiro[3.3]heptan-2-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-2-methylpyrimidine-4-carboxamide?

The IUPAC name of N-[2-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-2-azaspiro[3.3]heptan-2-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-2-methylpyrimidine-4-carboxamide (CID 159414805) is N-[2-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-2-azaspiro[3.3]heptan-2-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-2-methylpyrimidine-4-carboxamide.

What is the SMILES notation for N-[2-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-2-azaspiro[3.3]heptan-2-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-2-methylpyrimidine-4-carboxamide?

The canonical SMILES for N-[2-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-2-azaspiro[3.3]heptan-2-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-2-methylpyrimidine-4-carboxamide is Cc1nccc(C(=O)Nc2cc3sc(C4CCC(CN5CC6(CC(CCNc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)C5)CC4)nc3cc2C(C)(C)O)n1.

What is the InChIKey of N-[2-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-2-azaspiro[3.3]heptan-2-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-2-methylpyrimidine-4-carboxamide?

The InChIKey is LPAKWPMJGDFAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N8O6S/c1-24-45-16-14-31(47-24)38(54)48-32-18-35-33(17-29(32)43(2,3)58)49-40(59-35)27-9-7-25(8-10-27)21-51-22-44(23-51)19-26(20-44)13-15-46-30-6-4-5-28-37(30)42(57)52(41(28)56)34-11-12-36(53)50-39(34)55/h4-6,14,16-18,25-27,34,46,58H,7-13,15,19-23H2,1-3H3,(H,48,54)(H,50,53,55).

What are the key properties of N-[2-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-2-azaspiro[3.3]heptan-2-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-2-methylpyrimidine-4-carboxamide?

N-[2-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-2-azaspiro[3.3]heptan-2-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 819.00 g/mol, XLogP of 5.76, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-2-azaspiro[3.3]heptan-2-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 159414805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).