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

C50H49ClN12O6S — CID 155525126

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

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]butyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 155525126) has the molecular formula C50H49ClN12O6S and a molecular weight of 981.54 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]butyl]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-[4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]butyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 155525126
• Molecular Formula: C50H49ClN12O6S
• Molecular Weight: 981.54 g/mol
• Exact Mass: 980.33
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]butyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCCOc3ccc(/N=N/c4ccc(C(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4)cc3)CC2)n1
• InChI: InChI=1S/C50H49ClN12O6S/c1-30-7-5-9-38(51)45(30)58-48(67)41-28-52-50(70-41)56-42-27-43(54-31(2)53-42)62-24-22-61(23-25-62)21-3-4-26-69-35-17-15-34(16-18-35)60-59-33-13-11-32(12-14-33)46(65)55-39-10-6-8-36-37(39)29-63(49(36)68)40-19-20-44(64)57-47(40)66/h5-18,27-28,40H,3-4,19-26,29H2,1-2H3,(H,55,65)(H,58,67)(H,57,64,66)(H,52,53,54,56)/b60-59+
• InChIKey: DYBUXZNKVNIICM-BCLHHTJESA-N
• XLogP: 8.61
• TPSA: 215.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.54
LogP ≤ 5	8.61
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': 'Aliphatic_long_chain', '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-[4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]butyl]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-[4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]butyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 155525126) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]butyl]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-[4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]butyl]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-[4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]butyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCCOc3ccc(/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-[4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]butyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The InChIKey is DYBUXZNKVNIICM-BCLHHTJESA-N. The full InChI is InChI=1S/C50H49ClN12O6S/c1-30-7-5-9-38(51)45(30)58-48(67)41-28-52-50(70-41)56-42-27-43(54-31(2)53-42)62-24-22-61(23-25-62)21-3-4-26-69-35-17-15-34(16-18-35)60-59-33-13-11-32(12-14-33)46(65)55-39-10-6-8-36-37(39)29-63(49(36)68)40-19-20-44(64)57-47(40)66/h5-18,27-28,40H,3-4,19-26,29H2,1-2H3,(H,55,65)(H,58,67)(H,57,64,66)(H,52,53,54,56)/b60-59+.

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

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]butyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 981.54 g/mol, XLogP of 8.61, 16 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-[4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]butyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 155525126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).