1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

C21H29IN6OS — CID 111932451

About 1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111932451) has the molecular formula C21H29IN6OS and a molecular weight of 540.48 g/mol. Its IUPAC name is 1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111932451
• Molecular Formula: C21H29IN6OS
• Molecular Weight: 540.48 g/mol
• Exact Mass: 540.12
• IUPAC Name: 1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCc1csc(C)n1)NCCc1ccc(-c2nc(CC)no2)cc1.I
• InChI: InChI=1S/C21H28N6OS.HI/c1-4-19-26-20(28-27-19)17-8-6-16(7-9-17)10-12-23-21(22-5-2)24-13-11-18-14-29-15(3)25-18;/h6-9,14H,4-5,10-13H2,1-3H3,(H2,22,23,24);1H
• InChIKey: UHYGXSZJDNOENP-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 88.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.48
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 111932451) is 1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1csc(C)n1)NCCc1ccc(-c2nc(CC)no2)cc1.I.

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

The InChIKey is UHYGXSZJDNOENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6OS.HI/c1-4-19-26-20(28-27-19)17-8-6-16(7-9-17)10-12-23-21(22-5-2)24-13-11-18-14-29-15(3)25-18;/h6-9,14H,4-5,10-13H2,1-3H3,(H2,22,23,24);1H.

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

1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 540.48 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111932451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).