1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide

C22H27FIN5OS — CID 111531332

About 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111531332) has the molecular formula C22H27FIN5OS and a molecular weight of 555.46 g/mol. Its IUPAC name is 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111531332
• Molecular Formula: C22H27FIN5OS
• Molecular Weight: 555.46 g/mol
• Exact Mass: 555.10
• IUPAC Name: 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(Oc2cccnc2)c(F)c1)NCCc1ncc(CC)s1.I
• InChI: InChI=1S/C22H26FN5OS.HI/c1-3-18-15-27-21(30-18)9-11-26-22(25-4-2)28-13-16-7-8-20(19(23)12-16)29-17-6-5-10-24-14-17;/h5-8,10,12,14-15H,3-4,9,11,13H2,1-2H3,(H2,25,26,28);1H
• InChIKey: VEDJSFSBDHAKIQ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 71.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.46
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
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-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide (CID 111531332) is 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Oc2cccnc2)c(F)c1)NCCc1ncc(CC)s1.I.

What is the InChIKey of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide?

The InChIKey is VEDJSFSBDHAKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5OS.HI/c1-3-18-15-27-21(30-18)9-11-26-22(25-4-2)28-13-16-7-8-20(19(23)12-16)29-17-6-5-10-24-14-17;/h5-8,10,12,14-15H,3-4,9,11,13H2,1-2H3,(H2,25,26,28);1H.

What are the key properties of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide?

1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 555.46 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111531332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).