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

C21H26FIN4OS — CID 111704850

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

1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111704850) has the molecular formula C21H26FIN4OS and a molecular weight of 528.44 g/mol. Its IUPAC name is 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111704850
• Molecular Formula: C21H26FIN4OS
• Molecular Weight: 528.44 g/mol
• Exact Mass: 528.09
• IUPAC Name: 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)c1ccsc1)NCCc1coc(-c2ccc(F)cc2)n1.I
• InChI: InChI=1S/C21H25FN4OS.HI/c1-3-23-21(25-12-15(2)17-9-11-28-14-17)24-10-8-19-13-27-20(26-19)16-4-6-18(22)7-5-16;/h4-7,9,11,13-15H,3,8,10,12H2,1-2H3,(H2,23,24,25);1H
• InChIKey: OMJNSAHYWFETMU-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 62.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.44
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-thiophen-3-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111704850) is 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)c1ccsc1)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-thiophen-3-ylpropyl)guanidine;hydroiodide?

The InChIKey is OMJNSAHYWFETMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4OS.HI/c1-3-23-21(25-12-15(2)17-9-11-28-14-17)24-10-8-19-13-27-20(26-19)16-4-6-18(22)7-5-16;/h4-7,9,11,13-15H,3,8,10,12H2,1-2H3,(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-thiophen-3-ylpropyl)guanidine;hydroiodide?

1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 528.44 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 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-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111704850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).