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

C41H50N6O4S — CID 166950794

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

2-[3-oxo-5-[4-[4-[2-[2-[2-(3-propan-2-ylazetidin-1-yl)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 166950794) has the molecular formula C41H50N6O4S and a molecular weight of 722.96 g/mol. Its IUPAC name is 2-[3-oxo-5-[4-[4-[2-[2-[2-(3-propan-2-ylazetidin-1-yl)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[3-oxo-5-[4-[4-[2-[2-[2-(3-propan-2-ylazetidin-1-yl)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 166950794
• Molecular Formula: C41H50N6O4S
• Molecular Weight: 722.96 g/mol
• Exact Mass: 722.36
• IUPAC Name: 2-[3-oxo-5-[4-[4-[2-[2-[2-(3-propan-2-ylazetidin-1-yl)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
• SMILES: CC(C)C1CN(CCOCCOCCN2CCN(c3ccc(-c4ccc5c(c4)C(=O)N(C(C(=O)Nc4nccs4)c4ccccc4)C5)cc3)CC2)C1
• InChI: InChI=1S/C41H50N6O4S/c1-30(2)35-27-45(28-35)20-22-51-24-23-50-21-19-44-15-17-46(18-16-44)36-12-10-31(11-13-36)33-8-9-34-29-47(40(49)37(34)26-33)38(32-6-4-3-5-7-32)39(48)43-41-42-14-25-52-41/h3-14,25-26,30,35,38H,15-24,27-29H2,1-2H3,(H,42,43,48)
• InChIKey: XFEVWUFRCITXTJ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 90.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.96
LogP ≤ 5	5.89
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-[3-oxo-5-[4-[4-[2-[2-[2-(3-propan-2-ylazetidin-1-yl)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[3-oxo-5-[4-[4-[2-[2-[2-(3-propan-2-ylazetidin-1-yl)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (CID 166950794) is 2-[3-oxo-5-[4-[4-[2-[2-[2-(3-propan-2-ylazetidin-1-yl)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.

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

The canonical SMILES for 2-[3-oxo-5-[4-[4-[2-[2-[2-(3-propan-2-ylazetidin-1-yl)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is CC(C)C1CN(CCOCCOCCN2CCN(c3ccc(-c4ccc5c(c4)C(=O)N(C(C(=O)Nc4nccs4)c4ccccc4)C5)cc3)CC2)C1.

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

The InChIKey is XFEVWUFRCITXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N6O4S/c1-30(2)35-27-45(28-35)20-22-51-24-23-50-21-19-44-15-17-46(18-16-44)36-12-10-31(11-13-36)33-8-9-34-29-47(40(49)37(34)26-33)38(32-6-4-3-5-7-32)39(48)43-41-42-14-25-52-41/h3-14,25-26,30,35,38H,15-24,27-29H2,1-2H3,(H,42,43,48).

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

2-[3-oxo-5-[4-[4-[2-[2-[2-(3-propan-2-ylazetidin-1-yl)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 722.96 g/mol, XLogP of 5.89, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-oxo-5-[4-[4-[2-[2-[2-(3-propan-2-ylazetidin-1-yl)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 166950794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).