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

C18H24IN5O2S — CID 111586870

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

1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111586870) has the molecular formula C18H24IN5O2S and a molecular weight of 501.39 g/mol. Its IUPAC name is 1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111586870
• Molecular Formula: C18H24IN5O2S
• Molecular Weight: 501.39 g/mol
• Exact Mass: 501.07
• IUPAC Name: 1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1coc(-c2cccs2)n1)NCc1cc(C(C)C)no1.I
• InChI: InChI=1S/C18H23N5O2S.HI/c1-4-19-18(21-10-14-8-15(12(2)3)23-25-14)20-9-13-11-24-17(22-13)16-6-5-7-26-16;/h5-8,11-12H,4,9-10H2,1-3H3,(H2,19,20,21);1H
• InChIKey: GHZSAXKMPIAXIK-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 88.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.39
LogP ≤ 5	4.39
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-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 111586870) is 1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1coc(-c2cccs2)n1)NCc1cc(C(C)C)no1.I.

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

The InChIKey is GHZSAXKMPIAXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S.HI/c1-4-19-18(21-10-14-8-15(12(2)3)23-25-14)20-9-13-11-24-17(22-13)16-6-5-7-26-16;/h5-8,11-12H,4,9-10H2,1-3H3,(H2,19,20,21);1H.

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

1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 501.39 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111586870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).