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

C29H37ClN4O3S — CID 98185288

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

2-[(4S)-1-(3-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide (PubChem CID 98185288) has the molecular formula C29H37ClN4O3S and a molecular weight of 557.16 g/mol. Its IUPAC name is 2-[(4S)-1-(3-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-1-(3-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
• PubChem CID: 98185288
• Molecular Formula: C29H37ClN4O3S
• Molecular Weight: 557.16 g/mol
• Exact Mass: 556.23
• IUPAC Name: 2-[(4S)-1-(3-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
• SMILES: CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(Cl)c3)C(=S)N2CCCN2CCC(C)CC2)cc1
• InChI: InChI=1S/C29H37ClN4O3S/c1-3-18-37-25-10-8-23(9-11-25)31-27(35)20-26-28(36)34(24-7-4-6-22(30)19-24)29(38)33(26)15-5-14-32-16-12-21(2)13-17-32/h4,6-11,19,21,26H,3,5,12-18,20H2,1-2H3,(H,31,35)/t26-/m0/s1
• InChIKey: CEQNJSRCNWUXDD-SANMLTNESA-N
• XLogP: 5.58
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.16
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-1-(3-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide?

The IUPAC name of 2-[(4S)-1-(3-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide (CID 98185288) is 2-[(4S)-1-(3-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(4S)-1-(3-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide is CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(Cl)c3)C(=S)N2CCCN2CCC(C)CC2)cc1.

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

The InChIKey is CEQNJSRCNWUXDD-SANMLTNESA-N. The full InChI is InChI=1S/C29H37ClN4O3S/c1-3-18-37-25-10-8-23(9-11-25)31-27(35)20-26-28(36)34(24-7-4-6-22(30)19-24)29(38)33(26)15-5-14-32-16-12-21(2)13-17-32/h4,6-11,19,21,26H,3,5,12-18,20H2,1-2H3,(H,31,35)/t26-/m0/s1.

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

2-[(4S)-1-(3-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide has a molecular weight of 557.16 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-1-(3-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide is sourced from PubChem (CID 98185288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).