4-[3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione

C32H36N4O4S — CID 45252976

About 4-[3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione

4-[3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione (PubChem CID 45252976) has the molecular formula C32H36N4O4S and a molecular weight of 572.73 g/mol. Its IUPAC name is 4-[3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione
• PubChem CID: 45252976
• Molecular Formula: C32H36N4O4S
• Molecular Weight: 572.73 g/mol
• Exact Mass: 572.25
• IUPAC Name: 4-[3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione
• SMILES: CCOc1ccccc1N1CCN(C(=O)C2CCCN(c3cccc4c3C(=O)N(C(C)c3cccs3)C4=O)C2)CC1
• InChI: InChI=1S/C32H36N4O4S/c1-3-40-27-13-5-4-11-25(27)33-16-18-34(19-17-33)30(37)23-9-7-15-35(21-23)26-12-6-10-24-29(26)32(39)36(31(24)38)22(2)28-14-8-20-41-28/h4-6,8,10-14,20,22-23H,3,7,9,15-19,21H2,1-2H3
• InChIKey: NSWRNSMHLQKLPD-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 73.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.73
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione?

The IUPAC name of 4-[3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione (CID 45252976) is 4-[3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione.

What is the SMILES notation for 4-[3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione?

The canonical SMILES for 4-[3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione is CCOc1ccccc1N1CCN(C(=O)C2CCCN(c3cccc4c3C(=O)N(C(C)c3cccs3)C4=O)C2)CC1.

What is the InChIKey of 4-[3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione?

The InChIKey is NSWRNSMHLQKLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O4S/c1-3-40-27-13-5-4-11-25(27)33-16-18-34(19-17-33)30(37)23-9-7-15-35(21-23)26-12-6-10-24-29(26)32(39)36(31(24)38)22(2)28-14-8-20-41-28/h4-6,8,10-14,20,22-23H,3,7,9,15-19,21H2,1-2H3.

What are the key properties of 4-[3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione?

4-[3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione has a molecular weight of 572.73 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione is sourced from PubChem (CID 45252976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).