1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide

C21H26FIN4O2S — CID 109419071

About 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide

1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 109419071) has the molecular formula C21H26FIN4O2S and a molecular weight of 544.43 g/mol. Its IUPAC name is 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
• PubChem CID: 109419071
• Molecular Formula: C21H26FIN4O2S
• Molecular Weight: 544.43 g/mol
• Exact Mass: 544.08
• IUPAC Name: 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1cccs1)NCCc1coc(-c2ccc(F)cc2)n1.I
• InChI: InChI=1S/C21H25FN4O2S.HI/c1-3-23-20(25-14-21(2,27)18-5-4-12-29-18)24-11-10-17-13-28-19(26-17)15-6-8-16(22)9-7-15;/h4-9,12-13,27H,3,10-11,14H2,1-2H3,(H2,23,24,25);1H
• InChIKey: PBYHNPGJMDDCFG-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 82.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.43
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 109419071) is 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1cccs1)NCCc1coc(-c2ccc(F)cc2)n1.I.

What is the InChIKey of 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?

The InChIKey is PBYHNPGJMDDCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2S.HI/c1-3-23-20(25-14-21(2,27)18-5-4-12-29-18)24-11-10-17-13-28-19(26-17)15-6-8-16(22)9-7-15;/h4-9,12-13,27H,3,10-11,14H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?

1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 544.43 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109419071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).