N-(4-chlorophenyl)-2-[(4S)-1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide

C25H30ClN5O2S — CID 92654316

About N-(4-chlorophenyl)-2-[(4S)-1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide

N-(4-chlorophenyl)-2-[(4S)-1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (PubChem CID 92654316) has the molecular formula C25H30ClN5O2S and a molecular weight of 500.07 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(4S)-1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[(4S)-1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• PubChem CID: 92654316
• Molecular Formula: C25H30ClN5O2S
• Molecular Weight: 500.07 g/mol
• Exact Mass: 499.18
• IUPAC Name: N-(4-chlorophenyl)-2-[(4S)-1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• SMILES: Cc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)N(CCN3CCN(C)CC3)C2=S)cc1
• InChI: InChI=1S/C25H30ClN5O2S/c1-18-3-9-21(10-4-18)31-24(33)22(17-23(32)27-20-7-5-19(26)6-8-20)30(25(31)34)16-15-29-13-11-28(2)12-14-29/h3-10,22H,11-17H2,1-2H3,(H,27,32)/t22-/m0/s1
• InChIKey: IKDYYVPBZJNSNC-QFIPXVFZSA-N
• XLogP: 3.23
• TPSA: 59.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.07
LogP ≤ 5	3.23
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-[(4S)-1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[(4S)-1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (CID 92654316) is N-(4-chlorophenyl)-2-[(4S)-1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

What is the SMILES notation for N-(4-chlorophenyl)-2-[(4S)-1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

The canonical SMILES for N-(4-chlorophenyl)-2-[(4S)-1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is Cc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)N(CCN3CCN(C)CC3)C2=S)cc1.

What is the InChIKey of N-(4-chlorophenyl)-2-[(4S)-1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

The InChIKey is IKDYYVPBZJNSNC-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30ClN5O2S/c1-18-3-9-21(10-4-18)31-24(33)22(17-23(32)27-20-7-5-19(26)6-8-20)30(25(31)34)16-15-29-13-11-28(2)12-14-29/h3-10,22H,11-17H2,1-2H3,(H,27,32)/t22-/m0/s1.

What are the key properties of N-(4-chlorophenyl)-2-[(4S)-1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

N-(4-chlorophenyl)-2-[(4S)-1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide has a molecular weight of 500.07 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[(4S)-1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is sourced from PubChem (CID 92654316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).