ethyl 4-[[2-[(4S)-3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

C36H42N4O5S — CID 99663137

About ethyl 4-[[2-[(4S)-3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(4S)-3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 99663137) has the molecular formula C36H42N4O5S and a molecular weight of 642.82 g/mol. Its IUPAC name is ethyl 4-[[2-[(4S)-3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[(4S)-3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• PubChem CID: 99663137
• Molecular Formula: C36H42N4O5S
• Molecular Weight: 642.82 g/mol
• Exact Mass: 642.29
• IUPAC Name: ethyl 4-[[2-[(4S)-3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCCN2CCC(Cc3ccccc3)CC2)cc1
• InChI: InChI=1S/C36H42N4O5S/c1-3-45-35(43)28-10-12-29(13-11-28)37-33(41)25-32-34(42)40(30-14-16-31(44-2)17-15-30)36(46)39(32)21-7-20-38-22-18-27(19-23-38)24-26-8-5-4-6-9-26/h4-6,8-17,27,32H,3,7,18-25H2,1-2H3,(H,37,41)/t32-/m0/s1
• InChIKey: KFOGMGWMASRTIU-YTTGMZPUSA-N
• XLogP: 5.55
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.82
LogP ≤ 5	5.55
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-[[2-[(4S)-3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[(4S)-3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (CID 99663137) is ethyl 4-[[2-[(4S)-3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[2-[(4S)-3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCCN2CCC(Cc3ccccc3)CC2)cc1.

What is the InChIKey of ethyl 4-[[2-[(4S)-3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The InChIKey is KFOGMGWMASRTIU-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H42N4O5S/c1-3-45-35(43)28-10-12-29(13-11-28)37-33(41)25-32-34(42)40(30-14-16-31(44-2)17-15-30)36(46)39(32)21-7-20-38-22-18-27(19-23-38)24-26-8-5-4-6-9-26/h4-6,8-17,27,32H,3,7,18-25H2,1-2H3,(H,37,41)/t32-/m0/s1.

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

ethyl 4-[[2-[(4S)-3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 642.82 g/mol, XLogP of 5.55, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(4S)-3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 99663137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).