[4-(2,4-dimethylphenyl)piperazin-1-yl]-[2-morpholin-4-yl-4-(2-oxido-1-oxo-1,2-thiazolidin-2-ium-2-yl)phenyl]methanone

C26H34N4O4S — CID 89420204

About [4-(2,4-dimethylphenyl)piperazin-1-yl]-[2-morpholin-4-yl-4-(2-oxido-1-oxo-1,2-thiazolidin-2-ium-2-yl)phenyl]methanone

[4-(2,4-dimethylphenyl)piperazin-1-yl]-[2-morpholin-4-yl-4-(2-oxido-1-oxo-1,2-thiazolidin-2-ium-2-yl)phenyl]methanone (PubChem CID 89420204) has the molecular formula C26H34N4O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is [4-(2,4-dimethylphenyl)piperazin-1-yl]-[2-morpholin-4-yl-4-(2-oxido-1-oxo-1,2-thiazolidin-2-ium-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [4-(2,4-dimethylphenyl)piperazin-1-yl]-[2-morpholin-4-yl-4-(2-oxido-1-oxo-1,2-thiazolidin-2-ium-2-yl)phenyl]methanone
• PubChem CID: 89420204
• Molecular Formula: C26H34N4O4S
• Molecular Weight: 498.65 g/mol
• Exact Mass: 498.23
• IUPAC Name: [4-(2,4-dimethylphenyl)piperazin-1-yl]-[2-morpholin-4-yl-4-(2-oxido-1-oxo-1,2-thiazolidin-2-ium-2-yl)phenyl]methanone
• SMILES: Cc1ccc(N2CCN(C(=O)c3ccc([N+]4([O-])CCCS4=O)cc3N3CCOCC3)CC2)c(C)c1
• InChI: InChI=1S/C26H34N4O4S/c1-20-4-7-24(21(2)18-20)27-8-10-29(11-9-27)26(31)23-6-5-22(30(32)14-3-17-35(30)33)19-25(23)28-12-15-34-16-13-28/h4-7,18-19H,3,8-17H2,1-2H3
• InChIKey: PZUDVAJZWBHKML-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.65
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dimethylphenyl)piperazin-1-yl]-[2-morpholin-4-yl-4-(2-oxido-1-oxo-1,2-thiazolidin-2-ium-2-yl)phenyl]methanone?

The IUPAC name of [4-(2,4-dimethylphenyl)piperazin-1-yl]-[2-morpholin-4-yl-4-(2-oxido-1-oxo-1,2-thiazolidin-2-ium-2-yl)phenyl]methanone (CID 89420204) is [4-(2,4-dimethylphenyl)piperazin-1-yl]-[2-morpholin-4-yl-4-(2-oxido-1-oxo-1,2-thiazolidin-2-ium-2-yl)phenyl]methanone.

What is the SMILES notation for [4-(2,4-dimethylphenyl)piperazin-1-yl]-[2-morpholin-4-yl-4-(2-oxido-1-oxo-1,2-thiazolidin-2-ium-2-yl)phenyl]methanone?

The canonical SMILES for [4-(2,4-dimethylphenyl)piperazin-1-yl]-[2-morpholin-4-yl-4-(2-oxido-1-oxo-1,2-thiazolidin-2-ium-2-yl)phenyl]methanone is Cc1ccc(N2CCN(C(=O)c3ccc([N+]4([O-])CCCS4=O)cc3N3CCOCC3)CC2)c(C)c1.

What is the InChIKey of [4-(2,4-dimethylphenyl)piperazin-1-yl]-[2-morpholin-4-yl-4-(2-oxido-1-oxo-1,2-thiazolidin-2-ium-2-yl)phenyl]methanone?

The InChIKey is PZUDVAJZWBHKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4S/c1-20-4-7-24(21(2)18-20)27-8-10-29(11-9-27)26(31)23-6-5-22(30(32)14-3-17-35(30)33)19-25(23)28-12-15-34-16-13-28/h4-7,18-19H,3,8-17H2,1-2H3.

What are the key properties of [4-(2,4-dimethylphenyl)piperazin-1-yl]-[2-morpholin-4-yl-4-(2-oxido-1-oxo-1,2-thiazolidin-2-ium-2-yl)phenyl]methanone?

[4-(2,4-dimethylphenyl)piperazin-1-yl]-[2-morpholin-4-yl-4-(2-oxido-1-oxo-1,2-thiazolidin-2-ium-2-yl)phenyl]methanone has a molecular weight of 498.65 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2,4-dimethylphenyl)piperazin-1-yl]-[2-morpholin-4-yl-4-(2-oxido-1-oxo-1,2-thiazolidin-2-ium-2-yl)phenyl]methanone is sourced from PubChem (CID 89420204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).