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

IUPAC2-[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
SMILESCCc1cc(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
InChIInChI=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)
InChIKeySBJZJXNCVVIHPP-UHFFFAOYSA-N
MW786.36 g/mol
LogP4.33
Rot. Bonds12

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 Name2-[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 CID154945179
Molecular FormulaC39H44ClN9O5S
Molecular Weight786.36 g/mol
Exact Mass785.29
IUPAC Name2-[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
SMILESCCc1cc(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
InChIInChI=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)
InChIKeySBJZJXNCVVIHPP-UHFFFAOYSA-N
XLogP4.33
TPSA163.24 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.36
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).