1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide

C15H24IN5O3S2 — CID 111593970

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111593970) has the molecular formula C15H24IN5O3S2 and a molecular weight of 513.43 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111593970
• Molecular Formula: C15H24IN5O3S2
• Molecular Weight: 513.43 g/mol
• Exact Mass: 513.04
• IUPAC Name: 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ncc(C(C)(C)C)o1)NCc1ccc(S(N)(=O)=O)s1.I
• InChI: InChI=1S/C15H23N5O3S2.HI/c1-15(2,3)11-8-18-12(23-11)9-20-14(17-4)19-7-10-5-6-13(24-10)25(16,21)22;/h5-6,8H,7,9H2,1-4H3,(H2,16,21,22)(H2,17,19,20);1H
• InChIKey: IMMBMEPZZUNKPR-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 122.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.43
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
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-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111593970) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ncc(C(C)(C)C)o1)NCc1ccc(S(N)(=O)=O)s1.I.

What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?

The InChIKey is IMMBMEPZZUNKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O3S2.HI/c1-15(2,3)11-8-18-12(23-11)9-20-14(17-4)19-7-10-5-6-13(24-10)25(16,21)22;/h5-6,8H,7,9H2,1-4H3,(H2,16,21,22)(H2,17,19,20);1H.

What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 513.43 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111593970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).