2-[5-[4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide

C47H46F2N8O5S — CID 177118074

About 2-[5-[4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide

2-[5-[4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 177118074) has the molecular formula C47H46F2N8O5S and a molecular weight of 873.00 g/mol. Its IUPAC name is 2-[5-[4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 177118074
• Molecular Formula: C47H46F2N8O5S
• Molecular Weight: 873.00 g/mol
• Exact Mass: 872.33
• IUPAC Name: 2-[5-[4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide
• SMILES: O=C1CCC(Nc2ccc(C3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6cccc(F)c6)C7)cc5)CC4)CC3)cc2)C(=O)N1
• InChI: InChI=1S/C47H46F2N8O5S/c48-34-3-1-2-32(24-34)43(45(61)53-47-50-16-23-63-47)57-27-38-37(46(57)62)25-33(26-39(38)49)30-6-10-36(11-7-30)55-19-21-56(22-20-55)42(59)28-54-17-14-31(15-18-54)29-4-8-35(9-5-29)51-40-12-13-41(58)52-44(40)60/h1-11,16,23-26,31,40,43,51H,12-15,17-22,27-28H2,(H,50,53,61)(H,52,58,60)
• InChIKey: ASQQBEBTOHCICX-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 147.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.00
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[5-[4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide (CID 177118074) is 2-[5-[4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[5-[4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[5-[4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide is O=C1CCC(Nc2ccc(C3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6cccc(F)c6)C7)cc5)CC4)CC3)cc2)C(=O)N1.

What is the InChIKey of 2-[5-[4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is ASQQBEBTOHCICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46F2N8O5S/c48-34-3-1-2-32(24-34)43(45(61)53-47-50-16-23-63-47)57-27-38-37(46(57)62)25-33(26-39(38)49)30-6-10-36(11-7-30)55-19-21-56(22-20-55)42(59)28-54-17-14-31(15-18-54)29-4-8-35(9-5-29)51-40-12-13-41(58)52-44(40)60/h1-11,16,23-26,31,40,43,51H,12-15,17-22,27-28H2,(H,50,53,61)(H,52,58,60).

What are the key properties of 2-[5-[4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide?

2-[5-[4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 873.00 g/mol, XLogP of 6.17, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 177118074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).