2-[(4R)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide

C28H37N5O4S — CID 98182721

About 2-[(4R)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide

2-[(4R)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 98182721) has the molecular formula C28H37N5O4S and a molecular weight of 539.70 g/mol. Its IUPAC name is 2-[(4R)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 98182721
• Molecular Formula: C28H37N5O4S
• Molecular Weight: 539.70 g/mol
• Exact Mass: 539.26
• IUPAC Name: 2-[(4R)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: CCN1CCN(CCCN2C(=S)N(c3ccc(OC)cc3)C(=O)[C@H]2CC(=O)Nc2ccc(OC)cc2)CC1
• InChI: InChI=1S/C28H37N5O4S/c1-4-30-16-18-31(19-17-30)14-5-15-32-25(20-26(34)29-21-6-10-23(36-2)11-7-21)27(35)33(28(32)38)22-8-12-24(37-3)13-9-22/h6-13,25H,4-5,14-20H2,1-3H3,(H,29,34)/t25-/m1/s1
• InChIKey: DTDVWBSMHPLAME-RUZDIDTESA-N
• XLogP: 3.06
• TPSA: 77.59 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	539.70
LogP ≤ 5	3.06
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-[(4R)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[(4R)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (CID 98182721) is 2-[(4R)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(4R)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is CCN1CCN(CCCN2C(=S)N(c3ccc(OC)cc3)C(=O)[C@H]2CC(=O)Nc2ccc(OC)cc2)CC1.

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

The InChIKey is DTDVWBSMHPLAME-RUZDIDTESA-N. The full InChI is InChI=1S/C28H37N5O4S/c1-4-30-16-18-31(19-17-30)14-5-15-32-25(20-26(34)29-21-6-10-23(36-2)11-7-21)27(35)33(28(32)38)22-8-12-24(37-3)13-9-22/h6-13,25H,4-5,14-20H2,1-3H3,(H,29,34)/t25-/m1/s1.

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

2-[(4R)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 539.70 g/mol, XLogP of 3.06, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 98182721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).