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

C26H32BrN5O3S — CID 98185213

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

N-(4-bromophenyl)-2-[(4S)-1-(4-ethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (PubChem CID 98185213) has the molecular formula C26H32BrN5O3S and a molecular weight of 574.55 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(4S)-1-(4-ethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[(4S)-1-(4-ethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• PubChem CID: 98185213
• Molecular Formula: C26H32BrN5O3S
• Molecular Weight: 574.55 g/mol
• Exact Mass: 573.14
• IUPAC Name: N-(4-bromophenyl)-2-[(4S)-1-(4-ethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• SMILES: CCOc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(Br)cc3)N(CCN3CCN(C)CC3)C2=S)cc1
• InChI: InChI=1S/C26H32BrN5O3S/c1-3-35-22-10-8-21(9-11-22)32-25(34)23(18-24(33)28-20-6-4-19(27)5-7-20)31(26(32)36)17-16-30-14-12-29(2)13-15-30/h4-11,23H,3,12-18H2,1-2H3,(H,28,33)/t23-/m0/s1
• InChIKey: XIKPBQRFDBWQDT-QHCPKHFHSA-N
• XLogP: 3.43
• TPSA: 68.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.55
LogP ≤ 5	3.43
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-bromophenyl)-2-[(4S)-1-(4-ethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

The IUPAC name of N-(4-bromophenyl)-2-[(4S)-1-(4-ethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (CID 98185213) is N-(4-bromophenyl)-2-[(4S)-1-(4-ethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

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

The canonical SMILES for N-(4-bromophenyl)-2-[(4S)-1-(4-ethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is CCOc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(Br)cc3)N(CCN3CCN(C)CC3)C2=S)cc1.

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

The InChIKey is XIKPBQRFDBWQDT-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H32BrN5O3S/c1-3-35-22-10-8-21(9-11-22)32-25(34)23(18-24(33)28-20-6-4-19(27)5-7-20)31(26(32)36)17-16-30-14-12-29(2)13-15-30/h4-11,23H,3,12-18H2,1-2H3,(H,28,33)/t23-/m0/s1.

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

N-(4-bromophenyl)-2-[(4S)-1-(4-ethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide has a molecular weight of 574.55 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[(4S)-1-(4-ethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is sourced from PubChem (CID 98185213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).