2-[4-[2-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide

C₃₉H₄₄ClN₉O₅S — CID 154945179

About 2-[4-[2-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide

2-[4-[2-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide (PubChem CID 154945179) has the molecular formula C₃₉H₄₄ClN₉O₅S and a molecular weight of 786.36 g/mol. Its IUPAC name is 2-[4-[2-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide
• PubChem CID: 154945179
• Molecular Formula: C₃₉H₄₄ClN₉O₅S
• Molecular Weight: 786.36 g/mol
• Exact Mass: 785.29
• IUPAC Name: 2-[4-[2-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide
• SMILES: CCc1cc(N2C(=S)N(c3cnc(C#N)c(Cl)c3)C(=O)C2(C)C)ccc1OCCN1CCN(CC(=O)Nc2cccc(NC3CCC(=O)NC3=O)c2)C(C)C1
• InChI: InChI=1S/C39H44ClN9O5S/c1-5-25-17-28(49-38(55)48(37(53)39(49,3)4)29-19-30(40)32(20-41)42-21-29)9-11-33(25)54-16-15-46-13-14-47(24(2)22-46)23-35(51)44-27-8-6-7-26(18-27)43-31-10-12-34(50)45-36(31)52/h6-9,11,17-19,21,24,31,43H,5,10,12-16,22-23H2,1-4H3,(H,44,51)(H,45,50,52)
• InChIKey: SBJZJXNCVVIHPP-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 163.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.36
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?

The IUPAC name of 2-[4-[2-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide (CID 154945179) is 2-[4-[2-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide.

What is the SMILES notation for 2-[4-[2-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?

The canonical SMILES for 2-[4-[2-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide is CCc1cc(N2C(=S)N(c3cnc(C#N)c(Cl)c3)C(=O)C2(C)C)ccc1OCCN1CCN(CC(=O)Nc2cccc(NC3CCC(=O)NC3=O)c2)C(C)C1.

What is the InChIKey of 2-[4-[2-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?

The InChIKey is SBJZJXNCVVIHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44ClN9O5S/c1-5-25-17-28(49-38(55)48(37(53)39(49,3)4)29-19-30(40)32(20-41)42-21-29)9-11-33(25)54-16-15-46-13-14-47(24(2)22-46)23-35(51)44-27-8-6-7-26(18-27)43-31-10-12-34(50)45-36(31)52/h6-9,11,17-19,21,24,31,43H,5,10,12-16,22-23H2,1-4H3,(H,44,51)(H,45,50,52).

What are the key properties of 2-[4-[2-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide?

2-[4-[2-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide has a molecular weight of 786.36 g/mol, XLogP of 4.33, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[3-(5-chloro-6-cyano-3-pyridinyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazin-1-yl]-N-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide is sourced from PubChem (CID 154945179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154945179 — identifiers, structure, computed properties (public domain)

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