N-(2-chloro-6-methylphenyl)-2-[[6-[4-[5-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C42H49ClN10O4S — CID 168902117

About N-(2-chloro-6-methylphenyl)-2-[[6-[4-[5-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[5-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 168902117) has the molecular formula C42H49ClN10O4S and a molecular weight of 825.44 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[5-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-[5-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 168902117
• Molecular Formula: C42H49ClN10O4S
• Molecular Weight: 825.44 g/mol
• Exact Mass: 824.33
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-[5-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCCC(=O)N3CC4CCC3CN4c3ccc(C4CCC(=O)NC4=O)cc3)CC2)n1
• InChI: InChI=1S/C42H49ClN10O4S/c1-26-6-5-7-33(43)39(26)49-41(57)34-23-44-42(58-34)47-35-22-36(46-27(2)45-35)51-20-18-50(19-21-51)17-4-3-8-38(55)53-25-30-13-14-31(53)24-52(30)29-11-9-28(10-12-29)32-15-16-37(54)48-40(32)56/h5-7,9-12,22-23,30-32H,3-4,8,13-21,24-25H2,1-2H3,(H,49,57)(H,48,54,56)(H,44,45,46,47)
• InChIKey: CSOKIQCWWNEQGX-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 156.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.44
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[5-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[5-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 168902117) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[5-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[5-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[5-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCCC(=O)N3CC4CCC3CN4c3ccc(C4CCC(=O)NC4=O)cc3)CC2)n1.

What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[5-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The InChIKey is CSOKIQCWWNEQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49ClN10O4S/c1-26-6-5-7-33(43)39(26)49-41(57)34-23-44-42(58-34)47-35-22-36(46-27(2)45-35)51-20-18-50(19-21-51)17-4-3-8-38(55)53-25-30-13-14-31(53)24-52(30)29-11-9-28(10-12-29)32-15-16-37(54)48-40(32)56/h5-7,9-12,22-23,30-32H,3-4,8,13-21,24-25H2,1-2H3,(H,49,57)(H,48,54,56)(H,44,45,46,47).

What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[5-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[5-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 825.44 g/mol, XLogP of 5.89, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[5-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 168902117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).