4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]benzamide

C30H32ClN3O5S2 — CID 133244717

About 4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]benzamide

4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]benzamide (PubChem CID 133244717) has the molecular formula C30H32ClN3O5S2 and a molecular weight of 614.19 g/mol. Its IUPAC name is 4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]benzamide
• PubChem CID: 133244717
• Molecular Formula: C30H32ClN3O5S2
• Molecular Weight: 614.19 g/mol
• Exact Mass: 613.15
• IUPAC Name: 4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]benzamide
• SMILES: O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(C2SCC(=O)N2Cc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C30H32ClN3O5S2/c31-25-10-4-22(5-11-25)20-34-28(35)21-40-30(34)24-8-6-23(7-9-24)29(36)32-16-19-39-26-12-14-27(15-13-26)41(37,38)33-17-2-1-3-18-33/h4-15,30H,1-3,16-21H2,(H,32,36)
• InChIKey: QITPNEPYAHDZDJ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.19
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]benzamide?

The IUPAC name of 4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]benzamide (CID 133244717) is 4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]benzamide.

What is the SMILES notation for 4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]benzamide?

The canonical SMILES for 4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]benzamide is O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(C2SCC(=O)N2Cc2ccc(Cl)cc2)cc1.

What is the InChIKey of 4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]benzamide?

The InChIKey is QITPNEPYAHDZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O5S2/c31-25-10-4-22(5-11-25)20-34-28(35)21-40-30(34)24-8-6-23(7-9-24)29(36)32-16-19-39-26-12-14-27(15-13-26)41(37,38)33-17-2-1-3-18-33/h4-15,30H,1-3,16-21H2,(H,32,36).

What are the key properties of 4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]benzamide?

4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]benzamide has a molecular weight of 614.19 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]benzamide is sourced from PubChem (CID 133244717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).