1-[3-[3-(4-ethoxyphenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]propyl]piperidine-4-carboxamide

C31H41N5O5S — CID 4610974

About 1-[3-[3-(4-ethoxyphenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]propyl]piperidine-4-carboxamide

1-[3-[3-(4-ethoxyphenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 4610974) has the molecular formula C31H41N5O5S and a molecular weight of 595.77 g/mol. Its IUPAC name is 1-[3-[3-(4-ethoxyphenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[3-(4-ethoxyphenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]propyl]piperidine-4-carboxamide
• PubChem CID: 4610974
• Molecular Formula: C31H41N5O5S
• Molecular Weight: 595.77 g/mol
• Exact Mass: 595.28
• IUPAC Name: 1-[3-[3-(4-ethoxyphenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]propyl]piperidine-4-carboxamide
• SMILES: CCCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(OCC)cc3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1
• InChI: InChI=1S/C31H41N5O5S/c1-3-20-41-26-10-6-23(7-11-26)33-28(37)21-27-30(39)36(24-8-12-25(13-9-24)40-4-2)31(42)35(27)17-5-16-34-18-14-22(15-19-34)29(32)38/h6-13,22,27H,3-5,14-21H2,1-2H3,(H2,32,38)(H,33,37)
• InChIKey: SOSFQHYSAMITQT-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 117.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.77
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4-ethoxyphenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]propyl]piperidine-4-carboxamide?

The IUPAC name of 1-[3-[3-(4-ethoxyphenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]propyl]piperidine-4-carboxamide (CID 4610974) is 1-[3-[3-(4-ethoxyphenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]propyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[3-[3-(4-ethoxyphenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]propyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[3-[3-(4-ethoxyphenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]propyl]piperidine-4-carboxamide is CCCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(OCC)cc3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1.

What is the InChIKey of 1-[3-[3-(4-ethoxyphenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]propyl]piperidine-4-carboxamide?

The InChIKey is SOSFQHYSAMITQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O5S/c1-3-20-41-26-10-6-23(7-11-26)33-28(37)21-27-30(39)36(24-8-12-25(13-9-24)40-4-2)31(42)35(27)17-5-16-34-18-14-22(15-19-34)29(32)38/h6-13,22,27H,3-5,14-21H2,1-2H3,(H2,32,38)(H,33,37).

What are the key properties of 1-[3-[3-(4-ethoxyphenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]propyl]piperidine-4-carboxamide?

1-[3-[3-(4-ethoxyphenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 595.77 g/mol, XLogP of 3.79, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(4-ethoxyphenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 4610974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).