N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C48H45ClN12O6S — CID 155514866

About N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 155514866) has the molecular formula C48H45ClN12O6S and a molecular weight of 953.49 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]ethyl]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-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 155514866
• Molecular Formula: C48H45ClN12O6S
• Molecular Weight: 953.49 g/mol
• Exact Mass: 952.30
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOc3ccc(/N=N/c4ccc(C(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4)cc3)CC2)n1
• InChI: InChI=1S/C48H45ClN12O6S/c1-28-5-3-7-36(49)43(28)56-46(65)39-26-50-48(68-39)54-40-25-41(52-29(2)51-40)60-21-19-59(20-22-60)23-24-67-33-15-13-32(14-16-33)58-57-31-11-9-30(10-12-31)44(63)53-37-8-4-6-34-35(37)27-61(47(34)66)38-17-18-42(62)55-45(38)64/h3-16,25-26,38H,17-24,27H2,1-2H3,(H,53,63)(H,56,65)(H,55,62,64)(H,50,51,52,54)/b58-57+
• InChIKey: QYPFNLRIBGXFNO-UPRQXYPZSA-N
• XLogP: 7.83
• TPSA: 215.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.49
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]ethyl]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-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 155514866) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]ethyl]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-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]ethyl]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-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOc3ccc(/N=N/c4ccc(C(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4)cc3)CC2)n1.

What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The InChIKey is QYPFNLRIBGXFNO-UPRQXYPZSA-N. The full InChI is InChI=1S/C48H45ClN12O6S/c1-28-5-3-7-36(49)43(28)56-46(65)39-26-50-48(68-39)54-40-25-41(52-29(2)51-40)60-21-19-59(20-22-60)23-24-67-33-15-13-32(14-16-33)58-57-31-11-9-30(10-12-31)44(63)53-37-8-4-6-34-35(37)27-61(47(34)66)38-17-18-42(62)55-45(38)64/h3-16,25-26,38H,17-24,27H2,1-2H3,(H,53,63)(H,56,65)(H,55,62,64)(H,50,51,52,54)/b58-57+.

What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 953.49 g/mol, XLogP of 7.83, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 155514866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).