ethyl 4-[(4R)-4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-3-(3-piperidin-1-ylpropyl)-2-sulfanylideneimidazolidin-1-yl]benzoate

C30H38N4O5S — CID 98182749

About ethyl 4-[(4R)-4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-3-(3-piperidin-1-ylpropyl)-2-sulfanylideneimidazolidin-1-yl]benzoate

ethyl 4-[(4R)-4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-3-(3-piperidin-1-ylpropyl)-2-sulfanylideneimidazolidin-1-yl]benzoate (PubChem CID 98182749) has the molecular formula C30H38N4O5S and a molecular weight of 566.72 g/mol. Its IUPAC name is ethyl 4-[(4R)-4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-3-(3-piperidin-1-ylpropyl)-2-sulfanylideneimidazolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(4R)-4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-3-(3-piperidin-1-ylpropyl)-2-sulfanylideneimidazolidin-1-yl]benzoate
• PubChem CID: 98182749
• Molecular Formula: C30H38N4O5S
• Molecular Weight: 566.72 g/mol
• Exact Mass: 566.26
• IUPAC Name: ethyl 4-[(4R)-4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-3-(3-piperidin-1-ylpropyl)-2-sulfanylideneimidazolidin-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(OCC)cc3)N(CCCN3CCCCC3)C2=S)cc1
• InChI: InChI=1S/C30H38N4O5S/c1-3-38-25-15-11-23(12-16-25)31-27(35)21-26-28(36)34(24-13-9-22(10-14-24)29(37)39-4-2)30(40)33(26)20-8-19-32-17-6-5-7-18-32/h9-16,26H,3-8,17-21H2,1-2H3,(H,31,35)/t26-/m1/s1
• InChIKey: SHQBKRDRPDDUQR-AREMUKBSSA-N
• XLogP: 4.47
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.72
LogP ≤ 5	4.47
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-[(4R)-4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-3-(3-piperidin-1-ylpropyl)-2-sulfanylideneimidazolidin-1-yl]benzoate?

The IUPAC name of ethyl 4-[(4R)-4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-3-(3-piperidin-1-ylpropyl)-2-sulfanylideneimidazolidin-1-yl]benzoate (CID 98182749) is ethyl 4-[(4R)-4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-3-(3-piperidin-1-ylpropyl)-2-sulfanylideneimidazolidin-1-yl]benzoate.

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

The canonical SMILES for ethyl 4-[(4R)-4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-3-(3-piperidin-1-ylpropyl)-2-sulfanylideneimidazolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(OCC)cc3)N(CCCN3CCCCC3)C2=S)cc1.

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

The InChIKey is SHQBKRDRPDDUQR-AREMUKBSSA-N. The full InChI is InChI=1S/C30H38N4O5S/c1-3-38-25-15-11-23(12-16-25)31-27(35)21-26-28(36)34(24-13-9-22(10-14-24)29(37)39-4-2)30(40)33(26)20-8-19-32-17-6-5-7-18-32/h9-16,26H,3-8,17-21H2,1-2H3,(H,31,35)/t26-/m1/s1.

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

ethyl 4-[(4R)-4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-3-(3-piperidin-1-ylpropyl)-2-sulfanylideneimidazolidin-1-yl]benzoate has a molecular weight of 566.72 g/mol, XLogP of 4.47, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(4R)-4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-3-(3-piperidin-1-ylpropyl)-2-sulfanylideneimidazolidin-1-yl]benzoate is sourced from PubChem (CID 98182749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).