1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide

C20H23FIN5OS — CID 111534715

About 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111534715) has the molecular formula C20H23FIN5OS and a molecular weight of 527.41 g/mol. Its IUPAC name is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111534715
• Molecular Formula: C20H23FIN5OS
• Molecular Weight: 527.41 g/mol
• Exact Mass: 527.07
• IUPAC Name: 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
• SMILES: CCc1cnc(CN/C(=N\C)NCc2ccnc(Oc3ccc(F)cc3)c2)s1.I
• InChI: InChI=1S/C20H22FN5OS.HI/c1-3-17-12-24-19(28-17)13-26-20(22-2)25-11-14-8-9-23-18(10-14)27-16-6-4-15(21)5-7-16;/h4-10,12H,3,11,13H2,1-2H3,(H2,22,25,26);1H
• InChIKey: IDZUUHYHQKVJSR-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 71.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.41
LogP ≤ 5	4.52
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-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide (CID 111534715) is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide is CCc1cnc(CN/C(=N\C)NCc2ccnc(Oc3ccc(F)cc3)c2)s1.I.

What is the InChIKey of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is IDZUUHYHQKVJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5OS.HI/c1-3-17-12-24-19(28-17)13-26-20(22-2)25-11-14-8-9-23-18(10-14)27-16-6-4-15(21)5-7-16;/h4-10,12H,3,11,13H2,1-2H3,(H2,22,25,26);1H.

What are the key properties of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 527.41 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111534715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).