2-[5-[4-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

C41H51N5O5S — CID 146492981

About 2-[5-[4-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

2-[5-[4-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 146492981) has the molecular formula C41H51N5O5S and a molecular weight of 725.96 g/mol. Its IUPAC name is 2-[5-[4-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[4-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 146492981
• Molecular Formula: C41H51N5O5S
• Molecular Weight: 725.96 g/mol
• Exact Mass: 725.36
• IUPAC Name: 2-[5-[4-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
• SMILES: CC(C)(C)CCOCCOCCOCCN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1
• InChI: InChI=1S/C41H51N5O5S/c1-41(2,3)15-22-49-24-26-51-27-25-50-23-21-44-17-19-45(20-18-44)35-13-11-31(12-14-35)33-9-10-34-30-46(39(48)36(34)29-33)37(32-7-5-4-6-8-32)38(47)43-40-42-16-28-52-40/h4-14,16,28-29,37H,15,17-27,30H2,1-3H3,(H,42,43,47)
• InChIKey: WFQJWKRAVQFPBC-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 96.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.96
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[5-[4-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (CID 146492981) is 2-[5-[4-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[5-[4-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[5-[4-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is CC(C)(C)CCOCCOCCOCCN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1.

What is the InChIKey of 2-[5-[4-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is WFQJWKRAVQFPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N5O5S/c1-41(2,3)15-22-49-24-26-51-27-25-50-23-21-44-17-19-45(20-18-44)35-13-11-31(12-14-35)33-9-10-34-30-46(39(48)36(34)29-33)37(32-7-5-4-6-8-32)38(47)43-40-42-16-28-52-40/h4-14,16,28-29,37H,15,17-27,30H2,1-3H3,(H,42,43,47).

What are the key properties of 2-[5-[4-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?

2-[5-[4-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 725.96 g/mol, XLogP of 6.75, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 146492981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).