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

C29H38N4O3S2 — CID 98185278

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

2-[(4S)-3-[2-(4-methylpiperidin-1-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide (PubChem CID 98185278) has the molecular formula C29H38N4O3S2 and a molecular weight of 554.78 g/mol. Its IUPAC name is 2-[(4S)-3-[2-(4-methylpiperidin-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-methylpiperidin-1-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
• PubChem CID: 98185278
• Molecular Formula: C29H38N4O3S2
• Molecular Weight: 554.78 g/mol
• Exact Mass: 554.24
• IUPAC Name: 2-[(4S)-3-[2-(4-methylpiperidin-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)N2CCN2CCC(C)CC2)cc1
• InChI: InChI=1S/C29H38N4O3S2/c1-4-18-36-24-10-8-22(9-11-24)30-27(34)20-26-28(35)33(23-6-5-7-25(19-23)38-3)29(37)32(26)17-16-31-14-12-21(2)13-15-31/h5-11,19,21,26H,4,12-18,20H2,1-3H3,(H,30,34)/t26-/m0/s1
• InChIKey: CJWLMUFTQKPYQP-SANMLTNESA-N
• XLogP: 5.26
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.78
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-methylpiperidin-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-methylpiperidin-1-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide (CID 98185278) is 2-[(4S)-3-[2-(4-methylpiperidin-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-methylpiperidin-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-methylpiperidin-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)N2CCN2CCC(C)CC2)cc1.

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

The InChIKey is CJWLMUFTQKPYQP-SANMLTNESA-N. The full InChI is InChI=1S/C29H38N4O3S2/c1-4-18-36-24-10-8-22(9-11-24)30-27(34)20-26-28(35)33(23-6-5-7-25(19-23)38-3)29(37)32(26)17-16-31-14-12-21(2)13-15-31/h5-11,19,21,26H,4,12-18,20H2,1-3H3,(H,30,34)/t26-/m0/s1.

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

2-[(4S)-3-[2-(4-methylpiperidin-1-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide has a molecular weight of 554.78 g/mol, XLogP of 5.26, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-3-[2-(4-methylpiperidin-1-yl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide is sourced from PubChem (CID 98185278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).