N-(4-bromophenyl)-2-[(4S)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide

C25H30BrN5O2S — CID 98185329

About N-(4-bromophenyl)-2-[(4S)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide

N-(4-bromophenyl)-2-[(4S)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide (PubChem CID 98185329) has the molecular formula C25H30BrN5O2S and a molecular weight of 544.52 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(4S)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[(4S)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide
• PubChem CID: 98185329
• Molecular Formula: C25H30BrN5O2S
• Molecular Weight: 544.52 g/mol
• Exact Mass: 543.13
• IUPAC Name: N-(4-bromophenyl)-2-[(4S)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide
• SMILES: CN1CCN(CCCN2C(=S)N(c3ccccc3)C(=O)[C@@H]2CC(=O)Nc2ccc(Br)cc2)CC1
• InChI: InChI=1S/C25H30BrN5O2S/c1-28-14-16-29(17-15-28)12-5-13-30-22(18-23(32)27-20-10-8-19(26)9-11-20)24(33)31(25(30)34)21-6-3-2-4-7-21/h2-4,6-11,22H,5,12-18H2,1H3,(H,27,32)/t22-/m0/s1
• InChIKey: BJUCFVXYGAAIJY-QFIPXVFZSA-N
• XLogP: 3.42
• TPSA: 59.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.52
LogP ≤ 5	3.42
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-bromophenyl)-2-[(4S)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide?

The IUPAC name of N-(4-bromophenyl)-2-[(4S)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide (CID 98185329) is N-(4-bromophenyl)-2-[(4S)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide.

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

The canonical SMILES for N-(4-bromophenyl)-2-[(4S)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide is CN1CCN(CCCN2C(=S)N(c3ccccc3)C(=O)[C@@H]2CC(=O)Nc2ccc(Br)cc2)CC1.

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

The InChIKey is BJUCFVXYGAAIJY-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30BrN5O2S/c1-28-14-16-29(17-15-28)12-5-13-30-22(18-23(32)27-20-10-8-19(26)9-11-20)24(33)31(25(30)34)21-6-3-2-4-7-21/h2-4,6-11,22H,5,12-18H2,1H3,(H,27,32)/t22-/m0/s1.

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

N-(4-bromophenyl)-2-[(4S)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide has a molecular weight of 544.52 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[(4S)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide is sourced from PubChem (CID 98185329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).