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

C33H39N5O3S2 — CID 92906766

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

2-[(4R)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 92906766) has the molecular formula C33H39N5O3S2 and a molecular weight of 617.84 g/mol. Its IUPAC name is 2-[(4R)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 92906766
• Molecular Formula: C33H39N5O3S2
• Molecular Weight: 617.84 g/mol
• Exact Mass: 617.25
• IUPAC Name: 2-[(4R)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(SC)c3)C(=S)N2CCCN2CCN(Cc3ccccc3)CC2)cc1
• InChI: InChI=1S/C33H39N5O3S2/c1-41-28-14-12-26(13-15-28)34-31(39)23-30-32(40)38(27-10-6-11-29(22-27)43-2)33(42)37(30)17-7-16-35-18-20-36(21-19-35)24-25-8-4-3-5-9-25/h3-6,8-15,22,30H,7,16-21,23-24H2,1-2H3,(H,34,39)/t30-/m1/s1
• InChIKey: FSEGCFHUYLDRBY-SSEXGKCCSA-N
• XLogP: 4.96
• TPSA: 68.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.84
LogP ≤ 5	4.96
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-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[(4R)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (CID 92906766) is 2-[(4R)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-methylsulfanylphenyl)-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-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?

The canonical SMILES for 2-[(4R)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(SC)c3)C(=S)N2CCCN2CCN(Cc3ccccc3)CC2)cc1.

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

The InChIKey is FSEGCFHUYLDRBY-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H39N5O3S2/c1-41-28-14-12-26(13-15-28)34-31(39)23-30-32(40)38(27-10-6-11-29(22-27)43-2)33(42)37(30)17-7-16-35-18-20-36(21-19-35)24-25-8-4-3-5-9-25/h3-6,8-15,22,30H,7,16-21,23-24H2,1-2H3,(H,34,39)/t30-/m1/s1.

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

2-[(4R)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 617.84 g/mol, XLogP of 4.96, 12 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-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 92906766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).