3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide

C19H24ClIN6O2S — CID 109456949

About 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide

3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 109456949) has the molecular formula C19H24ClIN6O2S and a molecular weight of 562.87 g/mol. Its IUPAC name is 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
• PubChem CID: 109456949
• Molecular Formula: C19H24ClIN6O2S
• Molecular Weight: 562.87 g/mol
• Exact Mass: 562.04
• IUPAC Name: 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
• SMILES: C/N=C(/NCc1nc(-c2ccc(Cl)cc2)no1)N(C)Cc1csc(C(C)OC)n1.I
• InChI: InChI=1S/C19H23ClN6O2S.HI/c1-12(27-4)18-23-15(11-29-18)10-26(3)19(21-2)22-9-16-24-17(25-28-16)13-5-7-14(20)8-6-13;/h5-8,11-12H,9-10H2,1-4H3,(H,21,22);1H
• InChIKey: JDLCSZBTQPHUFI-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 88.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.87
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?

The IUPAC name of 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide (CID 109456949) is 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide.

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

The canonical SMILES for 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCc1nc(-c2ccc(Cl)cc2)no1)N(C)Cc1csc(C(C)OC)n1.I.

What is the InChIKey of 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?

The InChIKey is JDLCSZBTQPHUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6O2S.HI/c1-12(27-4)18-23-15(11-29-18)10-26(3)19(21-2)22-9-16-24-17(25-28-16)13-5-7-14(20)8-6-13;/h5-8,11-12H,9-10H2,1-4H3,(H,21,22);1H.

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

3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 562.87 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 109456949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).