2-[1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide

C27H34ClN5O4S — CID 46504258

About 2-[1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide

2-[1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 46504258) has the molecular formula C27H34ClN5O4S and a molecular weight of 560.12 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 46504258
• Molecular Formula: C27H34ClN5O4S
• Molecular Weight: 560.12 g/mol
• Exact Mass: 559.20
• IUPAC Name: 2-[1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)c(Cl)c3)C(=S)N2CCCN2CCN(C)CC2)cc1
• InChI: InChI=1S/C27H34ClN5O4S/c1-30-13-15-31(16-14-30)11-4-12-32-23(18-25(34)29-19-5-8-21(36-2)9-6-19)26(35)33(27(32)38)20-7-10-24(37-3)22(28)17-20/h5-10,17,23H,4,11-16,18H2,1-3H3,(H,29,34)
• InChIKey: QVAWIFWMYMRALN-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 77.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.12
LogP ≤ 5	3.33
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-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (CID 46504258) is 2-[1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)c(Cl)c3)C(=S)N2CCCN2CCN(C)CC2)cc1.

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

The InChIKey is QVAWIFWMYMRALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O4S/c1-30-13-15-31(16-14-30)11-4-12-32-23(18-25(34)29-19-5-8-21(36-2)9-6-19)26(35)33(27(32)38)20-7-10-24(37-3)22(28)17-20/h5-10,17,23H,4,11-16,18H2,1-3H3,(H,29,34).

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

2-[1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 560.12 g/mol, XLogP of 3.33, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 46504258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).