2-[(2R,6S)-4-[2-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide

C39H48ClN7O5S — CID 166553629

About 2-[(2R,6S)-4-[2-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide

2-[(2R,6S)-4-[2-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide (PubChem CID 166553629) has the molecular formula C39H48ClN7O5S and a molecular weight of 762.38 g/mol. Its IUPAC name is 2-[(2R,6S)-4-[2-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2R,6S)-4-[2-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide
• PubChem CID: 166553629
• Molecular Formula: C39H48ClN7O5S
• Molecular Weight: 762.38 g/mol
• Exact Mass: 761.31
• IUPAC Name: 2-[(2R,6S)-4-[2-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide
• SMILES: C[C@@H]1CN(CCOC2CCC(N3C(=S)N(c4ccc(C#N)c(Cl)c4)C(=O)C3(C)C)CC2)C[C@H](C)N1CC(=O)Nc1ccc(C2CCC(=O)NC2=O)cc1
• InChI: InChI=1S/C39H48ClN7O5S/c1-24-21-44(22-25(2)45(24)23-35(49)42-28-8-5-26(6-9-28)32-15-16-34(48)43-36(32)50)17-18-52-31-13-11-29(12-14-31)47-38(53)46(37(51)39(47,3)4)30-10-7-27(20-41)33(40)19-30/h5-10,19,24-25,29,31-32H,11-18,21-23H2,1-4H3,(H,42,49)(H,43,48,50)/t24-,25+,29?,31?,32?
• InChIKey: NDBYJCXIVOXMCT-AZMSDUQUSA-N
• XLogP: 4.81
• TPSA: 138.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	762.38
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(2R,6S)-4-[2-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide?

The IUPAC name of 2-[(2R,6S)-4-[2-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide (CID 166553629) is 2-[(2R,6S)-4-[2-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide.

What is the SMILES notation for 2-[(2R,6S)-4-[2-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide?

The canonical SMILES for 2-[(2R,6S)-4-[2-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide is C[C@@H]1CN(CCOC2CCC(N3C(=S)N(c4ccc(C#N)c(Cl)c4)C(=O)C3(C)C)CC2)C[C@H](C)N1CC(=O)Nc1ccc(C2CCC(=O)NC2=O)cc1.

What is the InChIKey of 2-[(2R,6S)-4-[2-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide?

The InChIKey is NDBYJCXIVOXMCT-AZMSDUQUSA-N. The full InChI is InChI=1S/C39H48ClN7O5S/c1-24-21-44(22-25(2)45(24)23-35(49)42-28-8-5-26(6-9-28)32-15-16-34(48)43-36(32)50)17-18-52-31-13-11-29(12-14-31)47-38(53)46(37(51)39(47,3)4)30-10-7-27(20-41)33(40)19-30/h5-10,19,24-25,29,31-32H,11-18,21-23H2,1-4H3,(H,42,49)(H,43,48,50)/t24-,25+,29?,31?,32?.

What are the key properties of 2-[(2R,6S)-4-[2-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide?

2-[(2R,6S)-4-[2-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide has a molecular weight of 762.38 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,6S)-4-[2-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)phenyl]acetamide is sourced from PubChem (CID 166553629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).