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

C39H49ClN8O5S — CID 166553458

IUPAC2-[(2R,6S)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide
SMILESC[C@@H]1CN(CCCOC2CCC(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)nc1
InChIInChI=1S/C39H49ClN8O5S/c1-24-21-45(22-25(2)46(24)23-35(50)43-27-7-14-33(42-20-27)31-13-15-34(49)44-36(31)51)16-5-17-53-30-11-9-28(10-12-30)48-38(54)47(37(52)39(48,3)4)29-8-6-26(19-41)32(40)18-29/h6-8,14,18,20,24-25,28,30-31H,5,9-13,15-17,21-23H2,1-4H3,(H,43,50)(H,44,49,51)/t24-,25+,28?,30?,31?
InChIKeyKRTHQHXWWNBVPL-HUVHKPEDSA-N
MW777.39 g/mol
LogP4.59
Rot. Bonds11

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

2-[(2R,6S)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide (PubChem CID 166553458) has the molecular formula C39H49ClN8O5S and a molecular weight of 777.39 g/mol. Its IUPAC name is 2-[(2R,6S)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[(2R,6S)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide
PubChem CID166553458
Molecular FormulaC39H49ClN8O5S
Molecular Weight777.39 g/mol
Exact Mass776.32
IUPAC Name2-[(2R,6S)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide
SMILESC[C@@H]1CN(CCCOC2CCC(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)nc1
InChIInChI=1S/C39H49ClN8O5S/c1-24-21-45(22-25(2)46(24)23-35(50)43-27-7-14-33(42-20-27)31-13-15-34(49)44-36(31)51)16-5-17-53-30-11-9-28(10-12-30)48-38(54)47(37(52)39(48,3)4)29-8-6-26(19-41)32(40)18-29/h6-8,14,18,20,24-25,28,30-31H,5,9-13,15-17,21-23H2,1-4H3,(H,43,50)(H,44,49,51)/t24-,25+,28?,30?,31?
InChIKeyKRTHQHXWWNBVPL-HUVHKPEDSA-N
XLogP4.59
TPSA151.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500777.39
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(2R,6S)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide?
The IUPAC name of 2-[(2R,6S)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide (CID 166553458) is 2-[(2R,6S)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-[(2R,6S)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-[(2R,6S)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide is C[C@@H]1CN(CCCOC2CCC(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)nc1.
What is the InChIKey of 2-[(2R,6S)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide?
The InChIKey is KRTHQHXWWNBVPL-HUVHKPEDSA-N. The full InChI is InChI=1S/C39H49ClN8O5S/c1-24-21-45(22-25(2)46(24)23-35(50)43-27-7-14-33(42-20-27)31-13-15-34(49)44-36(31)51)16-5-17-53-30-11-9-28(10-12-30)48-38(54)47(37(52)39(48,3)4)29-8-6-26(19-41)32(40)18-29/h6-8,14,18,20,24-25,28,30-31H,5,9-13,15-17,21-23H2,1-4H3,(H,43,50)(H,44,49,51)/t24-,25+,28?,30?,31?.
What are the key properties of 2-[(2R,6S)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide?
2-[(2R,6S)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide has a molecular weight of 777.39 g/mol, XLogP of 4.59, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6S)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide is sourced from PubChem (CID 166553458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).