N-[4-[3-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-hexylbenzamide

C29H30N2O4S — CID 42807186

About N-[4-[3-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-hexylbenzamide

N-[4-[3-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-hexylbenzamide (PubChem CID 42807186) has the molecular formula C29H30N2O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is N-[4-[3-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-hexylbenzamide.

Molecular Properties

• Compound Name: N-[4-[3-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-hexylbenzamide
• PubChem CID: 42807186
• Molecular Formula: C29H30N2O4S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.19
• IUPAC Name: N-[4-[3-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-hexylbenzamide
• SMILES: CCCCCCc1ccc(C(=O)Nc2ccc(C3SCC(=O)N3c3ccc4c(c3)OCO4)cc2)cc1
• InChI: InChI=1S/C29H30N2O4S/c1-2-3-4-5-6-20-7-9-21(10-8-20)28(33)30-23-13-11-22(12-14-23)29-31(27(32)18-36-29)24-15-16-25-26(17-24)35-19-34-25/h7-17,29H,2-6,18-19H2,1H3,(H,30,33)
• InChIKey: XMCZKAZVHGXHPM-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-hexylbenzamide?

The IUPAC name of N-[4-[3-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-hexylbenzamide (CID 42807186) is N-[4-[3-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-hexylbenzamide.

What is the SMILES notation for N-[4-[3-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-hexylbenzamide?

The canonical SMILES for N-[4-[3-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-hexylbenzamide is CCCCCCc1ccc(C(=O)Nc2ccc(C3SCC(=O)N3c3ccc4c(c3)OCO4)cc2)cc1.

What is the InChIKey of N-[4-[3-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-hexylbenzamide?

The InChIKey is XMCZKAZVHGXHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4S/c1-2-3-4-5-6-20-7-9-21(10-8-20)28(33)30-23-13-11-22(12-14-23)29-31(27(32)18-36-29)24-15-16-25-26(17-24)35-19-34-25/h7-17,29H,2-6,18-19H2,1H3,(H,30,33).

What are the key properties of N-[4-[3-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-hexylbenzamide?

N-[4-[3-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-hexylbenzamide has a molecular weight of 502.64 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-hexylbenzamide is sourced from PubChem (CID 42807186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).