2-[1-(4-methoxyphenyl)-3-[3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide

C29H32F3N5O4S — CID 4773111

About 2-[1-(4-methoxyphenyl)-3-[3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide

2-[1-(4-methoxyphenyl)-3-[3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide (PubChem CID 4773111) has the molecular formula C29H32F3N5O4S and a molecular weight of 603.67 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)-3-[3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-(4-methoxyphenyl)-3-[3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
• PubChem CID: 4773111
• Molecular Formula: C29H32F3N5O4S
• Molecular Weight: 603.67 g/mol
• Exact Mass: 603.21
• IUPAC Name: 2-[1-(4-methoxyphenyl)-3-[3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
• SMILES: CCCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCCn2nc(C)cc2C(F)(F)F)cc1
• InChI: InChI=1S/C29H32F3N5O4S/c1-4-16-41-23-10-6-20(7-11-23)33-26(38)18-24-27(39)37(21-8-12-22(40-3)13-9-21)28(42)35(24)14-5-15-36-25(29(30,31)32)17-19(2)34-36/h6-13,17,24H,4-5,14-16,18H2,1-3H3,(H,33,38)
• InChIKey: LTWHMPSLSJNOIN-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.67
LogP ≤ 5	5.43
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-[1-(4-methoxyphenyl)-3-[3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide?

The IUPAC name of 2-[1-(4-methoxyphenyl)-3-[3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide (CID 4773111) is 2-[1-(4-methoxyphenyl)-3-[3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide.

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

The canonical SMILES for 2-[1-(4-methoxyphenyl)-3-[3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide is CCCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCCn2nc(C)cc2C(F)(F)F)cc1.

What is the InChIKey of 2-[1-(4-methoxyphenyl)-3-[3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide?

The InChIKey is LTWHMPSLSJNOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O4S/c1-4-16-41-23-10-6-20(7-11-23)33-26(38)18-24-27(39)37(21-8-12-22(40-3)13-9-21)28(42)35(24)14-5-15-36-25(29(30,31)32)17-19(2)34-36/h6-13,17,24H,4-5,14-16,18H2,1-3H3,(H,33,38).

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

2-[1-(4-methoxyphenyl)-3-[3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide has a molecular weight of 603.67 g/mol, XLogP of 5.43, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-methoxyphenyl)-3-[3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide is sourced from PubChem (CID 4773111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).