[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl (1-methylpiperidin-4-yl) carbonate

C27H33N3O6S — CID 58096905

About [5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl (1-methylpiperidin-4-yl) carbonate

[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl (1-methylpiperidin-4-yl) carbonate (PubChem CID 58096905) has the molecular formula C27H33N3O6S and a molecular weight of 527.64 g/mol. Its IUPAC name is [5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl (1-methylpiperidin-4-yl) carbonate.

Molecular Properties

• Compound Name: [5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl (1-methylpiperidin-4-yl) carbonate
• PubChem CID: 58096905
• Molecular Formula: C27H33N3O6S
• Molecular Weight: 527.64 g/mol
• Exact Mass: 527.21
• IUPAC Name: [5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl (1-methylpiperidin-4-yl) carbonate
• SMILES: CCc1ccc(CCOc2ccc(CC3SC(=O)N(COC(=O)OC4CCN(C)CC4)C3=O)cc2)nc1
• InChI: InChI=1S/C27H33N3O6S/c1-3-19-4-7-21(28-17-19)12-15-34-22-8-5-20(6-9-22)16-24-25(31)30(26(32)37-24)18-35-27(33)36-23-10-13-29(2)14-11-23/h4-9,17,23-24H,3,10-16,18H2,1-2H3
• InChIKey: UCEQSEWIOWVWDD-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 98.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.64
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl (1-methylpiperidin-4-yl) carbonate?

The IUPAC name of [5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl (1-methylpiperidin-4-yl) carbonate (CID 58096905) is [5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl (1-methylpiperidin-4-yl) carbonate.

What is the SMILES notation for [5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl (1-methylpiperidin-4-yl) carbonate?

The canonical SMILES for [5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl (1-methylpiperidin-4-yl) carbonate is CCc1ccc(CCOc2ccc(CC3SC(=O)N(COC(=O)OC4CCN(C)CC4)C3=O)cc2)nc1.

What is the InChIKey of [5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl (1-methylpiperidin-4-yl) carbonate?

The InChIKey is UCEQSEWIOWVWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O6S/c1-3-19-4-7-21(28-17-19)12-15-34-22-8-5-20(6-9-22)16-24-25(31)30(26(32)37-24)18-35-27(33)36-23-10-13-29(2)14-11-23/h4-9,17,23-24H,3,10-16,18H2,1-2H3.

What are the key properties of [5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl (1-methylpiperidin-4-yl) carbonate?

[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl (1-methylpiperidin-4-yl) carbonate has a molecular weight of 527.64 g/mol, XLogP of 4.08, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl (1-methylpiperidin-4-yl) carbonate is sourced from PubChem (CID 58096905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).