1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

C23H24IN5O2S — CID 111980534

About 1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111980534) has the molecular formula C23H24IN5O2S and a molecular weight of 561.45 g/mol. Its IUPAC name is 1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111980534
• Molecular Formula: C23H24IN5O2S
• Molecular Weight: 561.45 g/mol
• Exact Mass: 561.07
• IUPAC Name: 1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1coc(-c2ccccc2)n1)NCc1csc(-c2ccc(OC)cc2)n1.I
• InChI: InChI=1S/C23H23N5O2S.HI/c1-24-23(25-12-18-14-30-21(27-18)16-6-4-3-5-7-16)26-13-19-15-31-22(28-19)17-8-10-20(29-2)11-9-17;/h3-11,14-15H,12-13H2,1-2H3,(H2,24,25,26);1H
• InChIKey: MCTPXDVSJDXEPC-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 84.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.45
LogP ≤ 5	4.96
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-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 111980534) is 1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1coc(-c2ccccc2)n1)NCc1csc(-c2ccc(OC)cc2)n1.I.

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

The InChIKey is MCTPXDVSJDXEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S.HI/c1-24-23(25-12-18-14-30-21(27-18)16-6-4-3-5-7-16)26-13-19-15-31-22(28-19)17-8-10-20(29-2)11-9-17;/h3-11,14-15H,12-13H2,1-2H3,(H2,24,25,26);1H.

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

1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 561.45 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111980534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).