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

C51H51ClN12O6S — CID 155564148

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

N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[4-[4-[[4-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]butyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 155564148) has the molecular formula C51H51ClN12O6S and a molecular weight of 995.57 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[4-[4-[[4-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]butyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[4-[4-[[4-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]butyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 155564148
• Molecular Formula: C51H51ClN12O6S
• Molecular Weight: 995.57 g/mol
• Exact Mass: 994.35
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[4-[4-[[4-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]butyl]piperazin-1-yl]pyrimidin-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)N(C)C5=O)C6=O)cc4)cc3)CC2)n1
• InChI: InChI=1S/C51H51ClN12O6S/c1-31-8-6-10-39(52)46(31)58-48(67)42-29-53-51(71-42)57-43-28-44(55-32(2)54-43)63-25-23-62(24-26-63)22-4-5-27-70-36-18-16-35(17-19-36)60-59-34-14-12-33(13-15-34)47(66)56-40-11-7-9-37-38(40)30-64(49(37)68)41-20-21-45(65)61(3)50(41)69/h6-19,28-29,41H,4-5,20-27,30H2,1-3H3,(H,56,66)(H,58,67)(H,53,54,55,57)/b60-59+
• InChIKey: JSANBBYUBFJKAE-BCLHHTJESA-N
• XLogP: 8.95
• TPSA: 207.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.57
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	3
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-[[2-methyl-6-[4-[4-[4-[[4-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]butyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[4-[4-[[4-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]butyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 155564148) is N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[4-[4-[[4-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]butyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[4-[4-[[4-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]butyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[4-[4-[[4-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]butyl]piperazin-1-yl]pyrimidin-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)N(C)C5=O)C6=O)cc4)cc3)CC2)n1.

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

The InChIKey is JSANBBYUBFJKAE-BCLHHTJESA-N. The full InChI is InChI=1S/C51H51ClN12O6S/c1-31-8-6-10-39(52)46(31)58-48(67)42-29-53-51(71-42)57-43-28-44(55-32(2)54-43)63-25-23-62(24-26-63)22-4-5-27-70-36-18-16-35(17-19-36)60-59-34-14-12-33(13-15-34)47(66)56-40-11-7-9-37-38(40)30-64(49(37)68)41-20-21-45(65)61(3)50(41)69/h6-19,28-29,41H,4-5,20-27,30H2,1-3H3,(H,56,66)(H,58,67)(H,53,54,55,57)/b60-59+.

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

N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[4-[4-[[4-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]butyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 995.57 g/mol, XLogP of 8.95, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[4-[4-[[4-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamoyl]phenyl]diazenyl]phenoxy]butyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 155564148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).