ethyl 4-[3-[3-(4-benzylpiperidin-1-yl)propyl]-4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate

C37H44N4O5S — CID 46504319

About ethyl 4-[3-[3-(4-benzylpiperidin-1-yl)propyl]-4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate

ethyl 4-[3-[3-(4-benzylpiperidin-1-yl)propyl]-4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate (PubChem CID 46504319) has the molecular formula C37H44N4O5S and a molecular weight of 656.85 g/mol. Its IUPAC name is ethyl 4-[3-[3-(4-benzylpiperidin-1-yl)propyl]-4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[3-(4-benzylpiperidin-1-yl)propyl]-4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
• PubChem CID: 46504319
• Molecular Formula: C37H44N4O5S
• Molecular Weight: 656.85 g/mol
• Exact Mass: 656.30
• IUPAC Name: ethyl 4-[3-[3-(4-benzylpiperidin-1-yl)propyl]-4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)C(CC(=O)Nc3ccc(OCC)cc3)N(CCCN3CCC(Cc4ccccc4)CC3)C2=S)cc1
• InChI: InChI=1S/C37H44N4O5S/c1-3-45-32-17-13-30(14-18-32)38-34(42)26-33-35(43)41(31-15-11-29(12-16-31)36(44)46-4-2)37(47)40(33)22-8-21-39-23-19-28(20-24-39)25-27-9-6-5-7-10-27/h5-7,9-18,28,33H,3-4,8,19-26H2,1-2H3,(H,38,42)
• InChIKey: WEICJVWQCDXWBM-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.85
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
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 ethyl 4-[3-[3-(4-benzylpiperidin-1-yl)propyl]-4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?

The IUPAC name of ethyl 4-[3-[3-(4-benzylpiperidin-1-yl)propyl]-4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate (CID 46504319) is ethyl 4-[3-[3-(4-benzylpiperidin-1-yl)propyl]-4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate.

What is the SMILES notation for ethyl 4-[3-[3-(4-benzylpiperidin-1-yl)propyl]-4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?

The canonical SMILES for ethyl 4-[3-[3-(4-benzylpiperidin-1-yl)propyl]-4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C(CC(=O)Nc3ccc(OCC)cc3)N(CCCN3CCC(Cc4ccccc4)CC3)C2=S)cc1.

What is the InChIKey of ethyl 4-[3-[3-(4-benzylpiperidin-1-yl)propyl]-4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?

The InChIKey is WEICJVWQCDXWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N4O5S/c1-3-45-32-17-13-30(14-18-32)38-34(42)26-33-35(43)41(31-15-11-29(12-16-31)36(44)46-4-2)37(47)40(33)22-8-21-39-23-19-28(20-24-39)25-27-9-6-5-7-10-27/h5-7,9-18,28,33H,3-4,8,19-26H2,1-2H3,(H,38,42).

What are the key properties of ethyl 4-[3-[3-(4-benzylpiperidin-1-yl)propyl]-4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?

ethyl 4-[3-[3-(4-benzylpiperidin-1-yl)propyl]-4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate has a molecular weight of 656.85 g/mol, XLogP of 5.94, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[3-(4-benzylpiperidin-1-yl)propyl]-4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate is sourced from PubChem (CID 46504319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).