1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide

C19H22ClIN4OS — CID 111590926

About 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide

1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111590926) has the molecular formula C19H22ClIN4OS and a molecular weight of 516.84 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111590926
• Molecular Formula: C19H22ClIN4OS
• Molecular Weight: 516.84 g/mol
• Exact Mass: 516.02
• IUPAC Name: 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCc1ccc(Cl)s1)NCc1coc(-c2ccc(C)cc2)n1.I
• InChI: InChI=1S/C19H21ClN4OS.HI/c1-13-3-5-14(6-4-13)18-24-15(12-25-18)11-23-19(21-2)22-10-9-16-7-8-17(20)26-16;/h3-8,12H,9-11H2,1-2H3,(H2,21,22,23);1H
• InChIKey: OJAGPSIZQDVKAZ-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 62.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.84
LogP ≤ 5	4.89
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-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (CID 111590926) is 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is C/N=C(\NCCc1ccc(Cl)s1)NCc1coc(-c2ccc(C)cc2)n1.I.

What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?

The InChIKey is OJAGPSIZQDVKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4OS.HI/c1-13-3-5-14(6-4-13)18-24-15(12-25-18)11-23-19(21-2)22-10-9-16-7-8-17(20)26-16;/h3-8,12H,9-11H2,1-2H3,(H2,21,22,23);1H.

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

1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 516.84 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111590926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).