1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide

C18H25F3IN5OS — CID 111689577

About 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide

1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 111689577) has the molecular formula C18H25F3IN5OS and a molecular weight of 543.40 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• PubChem CID: 111689577
• Molecular Formula: C18H25F3IN5OS
• Molecular Weight: 543.40 g/mol
• Exact Mass: 543.08
• IUPAC Name: 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCc1nc(C(F)(F)F)cs1)NCC(c1ccco1)N1CCCC1.I
• InChI: InChI=1S/C18H24F3N5OS.HI/c1-22-17(23-7-6-16-25-15(12-28-16)18(19,20)21)24-11-13(14-5-4-10-27-14)26-8-2-3-9-26;/h4-5,10,12-13H,2-3,6-9,11H2,1H3,(H2,22,23,24);1H
• InChIKey: SXKQIWXAZQVDQB-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 65.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.40
LogP ≤ 5	3.92
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 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (CID 111689577) is 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is C/N=C(/NCCc1nc(C(F)(F)F)cs1)NCC(c1ccco1)N1CCCC1.I.

What is the InChIKey of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?

The InChIKey is SXKQIWXAZQVDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N5OS.HI/c1-22-17(23-7-6-16-25-15(12-28-16)18(19,20)21)24-11-13(14-5-4-10-27-14)26-8-2-3-9-26;/h4-5,10,12-13H,2-3,6-9,11H2,1H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?

1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 543.40 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111689577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).