2-[(4R)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide

C34H41N5O4S — CID 98185359

About 2-[(4R)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide

2-[(4R)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 98185359) has the molecular formula C34H41N5O4S and a molecular weight of 615.80 g/mol. Its IUPAC name is 2-[(4R)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 98185359
• Molecular Formula: C34H41N5O4S
• Molecular Weight: 615.80 g/mol
• Exact Mass: 615.29
• IUPAC Name: 2-[(4R)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: CCOc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(OC)cc3)N(CCCN3CCN(Cc4ccccc4)CC3)C2=S)cc1
• InChI: InChI=1S/C34H41N5O4S/c1-3-43-30-16-12-28(13-17-30)39-33(41)31(24-32(40)35-27-10-14-29(42-2)15-11-27)38(34(39)44)19-7-18-36-20-22-37(23-21-36)25-26-8-5-4-6-9-26/h4-6,8-17,31H,3,7,18-25H2,1-2H3,(H,35,40)/t31-/m1/s1
• InChIKey: DSTHUGXCMZUNLO-WJOKGBTCSA-N
• XLogP: 4.63
• TPSA: 77.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.80
LogP ≤ 5	4.63
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 2-[(4R)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[(4R)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (CID 98185359) is 2-[(4R)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[(4R)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?

The canonical SMILES for 2-[(4R)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is CCOc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(OC)cc3)N(CCCN3CCN(Cc4ccccc4)CC3)C2=S)cc1.

What is the InChIKey of 2-[(4R)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?

The InChIKey is DSTHUGXCMZUNLO-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H41N5O4S/c1-3-43-30-16-12-28(13-17-30)39-33(41)31(24-32(40)35-27-10-14-29(42-2)15-11-27)38(34(39)44)19-7-18-36-20-22-37(23-21-36)25-26-8-5-4-6-9-26/h4-6,8-17,31H,3,7,18-25H2,1-2H3,(H,35,40)/t31-/m1/s1.

What are the key properties of 2-[(4R)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?

2-[(4R)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 615.80 g/mol, XLogP of 4.63, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 98185359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).