2-[(4S)-1-(4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide

C29H39N5O4S — CID 98182706

About 2-[(4S)-1-(4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide

2-[(4S)-1-(4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide (PubChem CID 98182706) has the molecular formula C29H39N5O4S and a molecular weight of 553.73 g/mol. Its IUPAC name is 2-[(4S)-1-(4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-1-(4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
• PubChem CID: 98182706
• Molecular Formula: C29H39N5O4S
• Molecular Weight: 553.73 g/mol
• Exact Mass: 553.27
• IUPAC Name: 2-[(4S)-1-(4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
• SMILES: CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCCN2CCN(C)CC2)cc1
• InChI: InChI=1S/C29H39N5O4S/c1-4-20-38-25-10-6-22(7-11-25)30-27(35)21-26-28(36)34(23-8-12-24(37-3)13-9-23)29(39)33(26)15-5-14-32-18-16-31(2)17-19-32/h6-13,26H,4-5,14-21H2,1-3H3,(H,30,35)/t26-/m0/s1
• InChIKey: PKXRNBYHJLEAMT-SANMLTNESA-N
• XLogP: 3.45
• TPSA: 77.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.73
LogP ≤ 5	3.45
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-[(4S)-1-(4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide?

The IUPAC name of 2-[(4S)-1-(4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide (CID 98182706) is 2-[(4S)-1-(4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(4S)-1-(4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide is CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCCN2CCN(C)CC2)cc1.

What is the InChIKey of 2-[(4S)-1-(4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide?

The InChIKey is PKXRNBYHJLEAMT-SANMLTNESA-N. The full InChI is InChI=1S/C29H39N5O4S/c1-4-20-38-25-10-6-22(7-11-25)30-27(35)21-26-28(36)34(23-8-12-24(37-3)13-9-23)29(39)33(26)15-5-14-32-18-16-31(2)17-19-32/h6-13,26H,4-5,14-21H2,1-3H3,(H,30,35)/t26-/m0/s1.

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

2-[(4S)-1-(4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide has a molecular weight of 553.73 g/mol, XLogP of 3.45, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-1-(4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide is sourced from PubChem (CID 98182706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).