5-[[4-[2-[hexadecyl(pyrimidin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C32H48N4O3S — CID 139702308

About 5-[[4-[2-[hexadecyl(pyrimidin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[2-[hexadecyl(pyrimidin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 139702308) has the molecular formula C32H48N4O3S and a molecular weight of 568.83 g/mol. Its IUPAC name is 5-[[4-[2-[hexadecyl(pyrimidin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[2-[hexadecyl(pyrimidin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 139702308
• Molecular Formula: C32H48N4O3S
• Molecular Weight: 568.83 g/mol
• Exact Mass: 568.34
• IUPAC Name: 5-[[4-[2-[hexadecyl(pyrimidin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCCCCCCCCCCCCCCCN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ncccn1
• InChI: InChI=1S/C32H48N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-36(31-33-21-16-22-34-31)24-25-39-28-19-17-27(18-20-28)26-29-30(37)35-32(38)40-29/h16-22,29H,2-15,23-26H2,1H3,(H,35,37,38)
• InChIKey: UKVGBJIQEOBGMJ-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.83
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[hexadecyl(pyrimidin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[4-[2-[hexadecyl(pyrimidin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 139702308) is 5-[[4-[2-[hexadecyl(pyrimidin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[4-[2-[hexadecyl(pyrimidin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[4-[2-[hexadecyl(pyrimidin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CCCCCCCCCCCCCCCCN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ncccn1.

What is the InChIKey of 5-[[4-[2-[hexadecyl(pyrimidin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is UKVGBJIQEOBGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-36(31-33-21-16-22-34-31)24-25-39-28-19-17-27(18-20-28)26-29-30(37)35-32(38)40-29/h16-22,29H,2-15,23-26H2,1H3,(H,35,37,38).

What are the key properties of 5-[[4-[2-[hexadecyl(pyrimidin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

5-[[4-[2-[hexadecyl(pyrimidin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 568.83 g/mol, XLogP of 7.74, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-[hexadecyl(pyrimidin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 139702308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).