N-(4-methoxyphenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-pyridin-4-yl-2-sulfanylideneimidazolidin-4-yl]acetamide

C26H26N4O4S — CID 72546898

About N-(4-methoxyphenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-pyridin-4-yl-2-sulfanylideneimidazolidin-4-yl]acetamide

N-(4-methoxyphenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-pyridin-4-yl-2-sulfanylideneimidazolidin-4-yl]acetamide (PubChem CID 72546898) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-pyridin-4-yl-2-sulfanylideneimidazolidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-pyridin-4-yl-2-sulfanylideneimidazolidin-4-yl]acetamide
• PubChem CID: 72546898
• Molecular Formula: C26H26N4O4S
• Molecular Weight: 490.59 g/mol
• Exact Mass: 490.17
• IUPAC Name: N-(4-methoxyphenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-pyridin-4-yl-2-sulfanylideneimidazolidin-4-yl]acetamide
• SMILES: COc1ccc(CCN2C(=S)N(c3ccncc3)C(=O)C2CC(=O)Nc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C26H26N4O4S/c1-33-21-7-3-18(4-8-21)13-16-29-23(17-24(31)28-19-5-9-22(34-2)10-6-19)25(32)30(26(29)35)20-11-14-27-15-12-20/h3-12,14-15,23H,13,16-17H2,1-2H3,(H,28,31)
• InChIKey: HAVNQBPPKLQNCY-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.59
LogP ≤ 5	3.67
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 N-(4-methoxyphenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-pyridin-4-yl-2-sulfanylideneimidazolidin-4-yl]acetamide?

The IUPAC name of N-(4-methoxyphenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-pyridin-4-yl-2-sulfanylideneimidazolidin-4-yl]acetamide (CID 72546898) is N-(4-methoxyphenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-pyridin-4-yl-2-sulfanylideneimidazolidin-4-yl]acetamide.

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

The canonical SMILES for N-(4-methoxyphenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-pyridin-4-yl-2-sulfanylideneimidazolidin-4-yl]acetamide is COc1ccc(CCN2C(=S)N(c3ccncc3)C(=O)C2CC(=O)Nc2ccc(OC)cc2)cc1.

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

The InChIKey is HAVNQBPPKLQNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-33-21-7-3-18(4-8-21)13-16-29-23(17-24(31)28-19-5-9-22(34-2)10-6-19)25(32)30(26(29)35)20-11-14-27-15-12-20/h3-12,14-15,23H,13,16-17H2,1-2H3,(H,28,31).

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

N-(4-methoxyphenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-pyridin-4-yl-2-sulfanylideneimidazolidin-4-yl]acetamide has a molecular weight of 490.59 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-5-oxo-1-pyridin-4-yl-2-sulfanylideneimidazolidin-4-yl]acetamide is sourced from PubChem (CID 72546898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).