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

C28H37N5O3S2 — CID 98185260

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

2-[(4S)-3-[2-(4-methylpiperazin-1-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide (PubChem CID 98185260) has the molecular formula C28H37N5O3S2 and a molecular weight of 555.77 g/mol. Its IUPAC name is 2-[(4S)-3-[2-(4-methylpiperazin-1-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-3-[2-(4-methylpiperazin-1-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
• PubChem CID: 98185260
• Molecular Formula: C28H37N5O3S2
• Molecular Weight: 555.77 g/mol
• Exact Mass: 555.23
• IUPAC Name: 2-[(4S)-3-[2-(4-methylpiperazin-1-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
• SMILES: CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(SC)c3)C(=S)N2CCN2CCN(C)CC2)cc1
• InChI: InChI=1S/C28H37N5O3S2/c1-4-18-36-23-10-8-21(9-11-23)29-26(34)20-25-27(35)33(22-6-5-7-24(19-22)38-3)28(37)32(25)17-16-31-14-12-30(2)13-15-31/h5-11,19,25H,4,12-18,20H2,1-3H3,(H,29,34)/t25-/m0/s1
• InChIKey: NXLUXFJARBWGJE-VWLOTQADSA-N
• XLogP: 3.78
• TPSA: 68.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.77
LogP ≤ 5	3.78
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)-3-[2-(4-methylpiperazin-1-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide?

The IUPAC name of 2-[(4S)-3-[2-(4-methylpiperazin-1-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide (CID 98185260) is 2-[(4S)-3-[2-(4-methylpiperazin-1-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(4S)-3-[2-(4-methylpiperazin-1-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide is CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(SC)c3)C(=S)N2CCN2CCN(C)CC2)cc1.

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

The InChIKey is NXLUXFJARBWGJE-VWLOTQADSA-N. The full InChI is InChI=1S/C28H37N5O3S2/c1-4-18-36-23-10-8-21(9-11-23)29-26(34)20-25-27(35)33(22-6-5-7-24(19-22)38-3)28(37)32(25)17-16-31-14-12-30(2)13-15-31/h5-11,19,25H,4,12-18,20H2,1-3H3,(H,29,34)/t25-/m0/s1.

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

2-[(4S)-3-[2-(4-methylpiperazin-1-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide has a molecular weight of 555.77 g/mol, XLogP of 3.78, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-3-[2-(4-methylpiperazin-1-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide is sourced from PubChem (CID 98185260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).