2-[(4R)-3-[(1,3-diphenylpyrazol-4-yl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide

C32H33N5O3S — CID 40737511

About 2-[(4R)-3-[(1,3-diphenylpyrazol-4-yl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide

2-[(4R)-3-[(1,3-diphenylpyrazol-4-yl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide (PubChem CID 40737511) has the molecular formula C32H33N5O3S and a molecular weight of 567.72 g/mol. Its IUPAC name is 2-[(4R)-3-[(1,3-diphenylpyrazol-4-yl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-3-[(1,3-diphenylpyrazol-4-yl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
• PubChem CID: 40737511
• Molecular Formula: C32H33N5O3S
• Molecular Weight: 567.72 g/mol
• Exact Mass: 567.23
• IUPAC Name: 2-[(4R)-3-[(1,3-diphenylpyrazol-4-yl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
• SMILES: CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(CC)C(=S)N2Cc2cn(-c3ccccc3)nc2-c2ccccc2)cc1
• InChI: InChI=1S/C32H33N5O3S/c1-3-19-40-27-17-15-25(16-18-27)33-29(38)20-28-31(39)35(4-2)32(41)36(28)21-24-22-37(26-13-9-6-10-14-26)34-30(24)23-11-7-5-8-12-23/h5-18,22,28H,3-4,19-21H2,1-2H3,(H,33,38)/t28-/m1/s1
• InChIKey: MSQHEYCNAIPFST-MUUNZHRXSA-N
• XLogP: 5.67
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.72
LogP ≤ 5	5.67
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 2-[(4R)-3-[(1,3-diphenylpyrazol-4-yl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide?

The IUPAC name of 2-[(4R)-3-[(1,3-diphenylpyrazol-4-yl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide (CID 40737511) is 2-[(4R)-3-[(1,3-diphenylpyrazol-4-yl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide.

What is the SMILES notation for 2-[(4R)-3-[(1,3-diphenylpyrazol-4-yl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide?

The canonical SMILES for 2-[(4R)-3-[(1,3-diphenylpyrazol-4-yl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide is CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(CC)C(=S)N2Cc2cn(-c3ccccc3)nc2-c2ccccc2)cc1.

What is the InChIKey of 2-[(4R)-3-[(1,3-diphenylpyrazol-4-yl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide?

The InChIKey is MSQHEYCNAIPFST-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H33N5O3S/c1-3-19-40-27-17-15-25(16-18-27)33-29(38)20-28-31(39)35(4-2)32(41)36(28)21-24-22-37(26-13-9-6-10-14-26)34-30(24)23-11-7-5-8-12-23/h5-18,22,28H,3-4,19-21H2,1-2H3,(H,33,38)/t28-/m1/s1.

What are the key properties of 2-[(4R)-3-[(1,3-diphenylpyrazol-4-yl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide?

2-[(4R)-3-[(1,3-diphenylpyrazol-4-yl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide has a molecular weight of 567.72 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-3-[(1,3-diphenylpyrazol-4-yl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide is sourced from PubChem (CID 40737511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).