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

C45H57N5O8S2 — CID 138534362

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

2-[5-[4-[4-[3-[2-[2-[2-[2-(3-methylsulfanylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 138534362) has the molecular formula C45H57N5O8S2 and a molecular weight of 860.11 g/mol. Its IUPAC name is 2-[5-[4-[4-[3-[2-[2-[2-[2-(3-methylsulfanylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]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-[3-[2-[2-[2-[2-(3-methylsulfanylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 138534362
• Molecular Formula: C45H57N5O8S2
• Molecular Weight: 860.11 g/mol
• Exact Mass: 859.36
• IUPAC Name: 2-[5-[4-[4-[3-[2-[2-[2-[2-(3-methylsulfanylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
• SMILES: CSC(C)CCOCCOCCOCCOCCOCCC(=O)N1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1
• InChI: InChI=1S/C45H57N5O8S2/c1-34(59-2)14-21-54-23-25-56-27-29-58-30-28-57-26-24-55-22-15-41(51)49-19-17-48(18-20-49)39-12-10-35(11-13-39)37-8-9-38-33-50(44(53)40(38)32-37)42(36-6-4-3-5-7-36)43(52)47-45-46-16-31-60-45/h3-13,16,31-32,34,42H,14-15,17-30,33H2,1-2H3,(H,46,47,52)
• InChIKey: SABGFATZHWZWLS-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 132.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.11
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[3-[2-[2-[2-[2-(3-methylsulfanylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]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-[3-[2-[2-[2-[2-(3-methylsulfanylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (CID 138534362) is 2-[5-[4-[4-[3-[2-[2-[2-[2-(3-methylsulfanylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]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-[3-[2-[2-[2-[2-(3-methylsulfanylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]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-[3-[2-[2-[2-[2-(3-methylsulfanylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is CSC(C)CCOCCOCCOCCOCCOCCC(=O)N1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1.

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

The InChIKey is SABGFATZHWZWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57N5O8S2/c1-34(59-2)14-21-54-23-25-56-27-29-58-30-28-57-26-24-55-22-15-41(51)49-19-17-48(18-20-49)39-12-10-35(11-13-39)37-8-9-38-33-50(44(53)40(38)32-37)42(36-6-4-3-5-7-36)43(52)47-45-46-16-31-60-45/h3-13,16,31-32,34,42H,14-15,17-30,33H2,1-2H3,(H,46,47,52).

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

2-[5-[4-[4-[3-[2-[2-[2-[2-(3-methylsulfanylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 860.11 g/mol, XLogP of 6.41, 25 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[4-[3-[2-[2-[2-[2-(3-methylsulfanylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 138534362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).