2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide

C29H37ClN4O4S — CID 98182670

About 2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide

2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 98182670) has the molecular formula C29H37ClN4O4S and a molecular weight of 573.16 g/mol. Its IUPAC name is 2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
• PubChem CID: 98182670
• Molecular Formula: C29H37ClN4O4S
• Molecular Weight: 573.16 g/mol
• Exact Mass: 572.22
• IUPAC Name: 2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
• SMILES: CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)c(Cl)c3)C(=S)N2CCCN2CCC(C)CC2)cc1
• InChI: InChI=1S/C29H37ClN4O4S/c1-4-38-23-9-6-21(7-10-23)31-27(35)19-25-28(36)34(22-8-11-26(37-3)24(30)18-22)29(39)33(25)15-5-14-32-16-12-20(2)13-17-32/h6-11,18,20,25H,4-5,12-17,19H2,1-3H3,(H,31,35)/t25-/m0/s1
• InChIKey: JFPADSSFISCGAX-VWLOTQADSA-N
• XLogP: 5.20
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.16
LogP ≤ 5	5.20
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)-1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide?

The IUPAC name of 2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide (CID 98182670) is 2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)c(Cl)c3)C(=S)N2CCCN2CCC(C)CC2)cc1.

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

The InChIKey is JFPADSSFISCGAX-VWLOTQADSA-N. The full InChI is InChI=1S/C29H37ClN4O4S/c1-4-38-23-9-6-21(7-10-23)31-27(35)19-25-28(36)34(22-8-11-26(37-3)24(30)18-22)29(39)33(25)15-5-14-32-16-12-20(2)13-17-32/h6-11,18,20,25H,4-5,12-17,19H2,1-3H3,(H,31,35)/t25-/m0/s1.

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

2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 573.16 g/mol, XLogP of 5.20, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 98182670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).