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

C22H24ClN3O4S — CID 1261231

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

N-(4-chlorophenyl)-2-[(4R)-3-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (PubChem CID 1261231) has the molecular formula C22H24ClN3O4S and a molecular weight of 461.97 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(4R)-3-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[(4R)-3-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• PubChem CID: 1261231
• Molecular Formula: C22H24ClN3O4S
• Molecular Weight: 461.97 g/mol
• Exact Mass: 461.12
• IUPAC Name: N-(4-chlorophenyl)-2-[(4R)-3-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• SMILES: CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)N(Cc2ccc(OC)c(OC)c2)C1=S
• InChI: InChI=1S/C22H24ClN3O4S/c1-4-25-21(28)17(12-20(27)24-16-8-6-15(23)7-9-16)26(22(25)31)13-14-5-10-18(29-2)19(11-14)30-3/h5-11,17H,4,12-13H2,1-3H3,(H,24,27)/t17-/m1/s1
• InChIKey: OKKHDSCMPVTYFR-QGZVFWFLSA-N
• XLogP: 3.70
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.97
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(4R)-3-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[(4R)-3-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (CID 1261231) is N-(4-chlorophenyl)-2-[(4R)-3-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[(4R)-3-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)N(Cc2ccc(OC)c(OC)c2)C1=S.

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

The InChIKey is OKKHDSCMPVTYFR-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H24ClN3O4S/c1-4-25-21(28)17(12-20(27)24-16-8-6-15(23)7-9-16)26(22(25)31)13-14-5-10-18(29-2)19(11-14)30-3/h5-11,17H,4,12-13H2,1-3H3,(H,24,27)/t17-/m1/s1.

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

N-(4-chlorophenyl)-2-[(4R)-3-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide has a molecular weight of 461.97 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[(4R)-3-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is sourced from PubChem (CID 1261231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).