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

C21H29IN4O2S — CID 110058473

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

2-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 110058473) has the molecular formula C21H29IN4O2S and a molecular weight of 528.46 g/mol. Its IUPAC name is 2-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 110058473
• Molecular Formula: C21H29IN4O2S
• Molecular Weight: 528.46 g/mol
• Exact Mass: 528.11
• IUPAC Name: 2-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: CCc1noc(CC)c1C/N=C(\NCCc1ccco1)NCCc1cccs1.I
• InChI: InChI=1S/C21H28N4O2S.HI/c1-3-19-18(20(4-2)27-25-19)15-24-21(22-11-9-16-7-5-13-26-16)23-12-10-17-8-6-14-28-17;/h5-8,13-14H,3-4,9-12,15H2,1-2H3,(H2,22,23,24);1H
• InChIKey: PEXHOUGMQWEBEB-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 75.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.46
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 2-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 110058473) is 2-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

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

The canonical SMILES for 2-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is CCc1noc(CC)c1C/N=C(\NCCc1ccco1)NCCc1cccs1.I.

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

The InChIKey is PEXHOUGMQWEBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S.HI/c1-3-19-18(20(4-2)27-25-19)15-24-21(22-11-9-16-7-5-13-26-16)23-12-10-17-8-6-14-28-17;/h5-8,13-14H,3-4,9-12,15H2,1-2H3,(H2,22,23,24);1H.

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

2-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 528.46 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110058473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).