N-(4-chlorophenyl)-2-[3-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide

C25H26ClN5O3S — CID 3483312

About N-(4-chlorophenyl)-2-[3-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide

N-(4-chlorophenyl)-2-[3-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (PubChem CID 3483312) has the molecular formula C25H26ClN5O3S and a molecular weight of 512.04 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[3-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[3-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• PubChem CID: 3483312
• Molecular Formula: C25H26ClN5O3S
• Molecular Weight: 512.04 g/mol
• Exact Mass: 511.14
• IUPAC Name: N-(4-chlorophenyl)-2-[3-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• SMILES: CCOc1ccc(N2C(=O)C(CC(=O)Nc3ccc(Cl)cc3)N(Cc3cnn(C)c3C)C2=S)cc1
• InChI: InChI=1S/C25H26ClN5O3S/c1-4-34-21-11-9-20(10-12-21)31-24(33)22(13-23(32)28-19-7-5-18(26)6-8-19)30(25(31)35)15-17-14-27-29(3)16(17)2/h5-12,14,22H,4,13,15H2,1-3H3,(H,28,32)
• InChIKey: DIJJDVLYPUKMBJ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.04
LogP ≤ 5	4.31
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-chlorophenyl)-2-[3-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[3-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (CID 3483312) is N-(4-chlorophenyl)-2-[3-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

What is the SMILES notation for N-(4-chlorophenyl)-2-[3-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

The canonical SMILES for N-(4-chlorophenyl)-2-[3-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is CCOc1ccc(N2C(=O)C(CC(=O)Nc3ccc(Cl)cc3)N(Cc3cnn(C)c3C)C2=S)cc1.

What is the InChIKey of N-(4-chlorophenyl)-2-[3-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

The InChIKey is DIJJDVLYPUKMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3S/c1-4-34-21-11-9-20(10-12-21)31-24(33)22(13-23(32)28-19-7-5-18(26)6-8-19)30(25(31)35)15-17-14-27-29(3)16(17)2/h5-12,14,22H,4,13,15H2,1-3H3,(H,28,32).

What are the key properties of N-(4-chlorophenyl)-2-[3-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

N-(4-chlorophenyl)-2-[3-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide has a molecular weight of 512.04 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[3-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is sourced from PubChem (CID 3483312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).