2-chloro-4-[3-[4-[2-[(3R)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-methylpiperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile

C42H47ClN6O5S — CID 169426622

About 2-chloro-4-[3-[4-[2-[(3R)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-methylpiperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile

2-chloro-4-[3-[4-[2-[(3R)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-methylpiperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile (PubChem CID 169426622) has the molecular formula C42H47ClN6O5S and a molecular weight of 783.40 g/mol. Its IUPAC name is 2-chloro-4-[3-[4-[2-[(3R)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-methylpiperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[3-[4-[2-[(3R)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-methylpiperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
• PubChem CID: 169426622
• Molecular Formula: C42H47ClN6O5S
• Molecular Weight: 783.40 g/mol
• Exact Mass: 782.30
• IUPAC Name: 2-chloro-4-[3-[4-[2-[(3R)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-methylpiperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
• SMILES: CCc1cc(N2C(=S)N(c3ccc(C#N)c(Cl)c3)C(=O)C2(C)C)ccc1OCCN1CCN(CC(=O)Cc2cccc(CC3CCC(=O)NC3=O)c2)[C@H](C)C1
• InChI: InChI=1S/C42H47ClN6O5S/c1-5-30-22-34(49-41(55)48(40(53)42(49,3)4)33-11-9-32(24-44)36(43)23-33)12-13-37(30)54-18-17-46-15-16-47(27(2)25-46)26-35(50)21-29-8-6-7-28(19-29)20-31-10-14-38(51)45-39(31)52/h6-9,11-13,19,22-23,27,31H,5,10,14-18,20-21,25-26H2,1-4H3,(H,45,51,52)/t27-,31?/m1/s1
• InChIKey: JWXNMIWZCGHYDZ-RCEYKGAOSA-N
• XLogP: 5.48
• TPSA: 126.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.40
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
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-chloro-4-[3-[4-[2-[(3R)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-methylpiperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?

The IUPAC name of 2-chloro-4-[3-[4-[2-[(3R)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-methylpiperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile (CID 169426622) is 2-chloro-4-[3-[4-[2-[(3R)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-methylpiperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile.

What is the SMILES notation for 2-chloro-4-[3-[4-[2-[(3R)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-methylpiperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?

The canonical SMILES for 2-chloro-4-[3-[4-[2-[(3R)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-methylpiperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile is CCc1cc(N2C(=S)N(c3ccc(C#N)c(Cl)c3)C(=O)C2(C)C)ccc1OCCN1CCN(CC(=O)Cc2cccc(CC3CCC(=O)NC3=O)c2)[C@H](C)C1.

What is the InChIKey of 2-chloro-4-[3-[4-[2-[(3R)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-methylpiperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?

The InChIKey is JWXNMIWZCGHYDZ-RCEYKGAOSA-N. The full InChI is InChI=1S/C42H47ClN6O5S/c1-5-30-22-34(49-41(55)48(40(53)42(49,3)4)33-11-9-32(24-44)36(43)23-33)12-13-37(30)54-18-17-46-15-16-47(27(2)25-46)26-35(50)21-29-8-6-7-28(19-29)20-31-10-14-38(51)45-39(31)52/h6-9,11-13,19,22-23,27,31H,5,10,14-18,20-21,25-26H2,1-4H3,(H,45,51,52)/t27-,31?/m1/s1.

What are the key properties of 2-chloro-4-[3-[4-[2-[(3R)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-methylpiperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?

2-chloro-4-[3-[4-[2-[(3R)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-methylpiperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile has a molecular weight of 783.40 g/mol, XLogP of 5.48, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[3-[4-[2-[(3R)-4-[3-[3-[(2,6-dioxopiperidin-3-yl)methyl]phenyl]-2-oxopropyl]-3-methylpiperazin-1-yl]ethoxy]-3-ethylphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile is sourced from PubChem (CID 169426622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).