N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

C24H28FIN4OS — CID 111749496

About N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111749496) has the molecular formula C24H28FIN4OS and a molecular weight of 566.48 g/mol. Its IUPAC name is N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111749496
• Molecular Formula: C24H28FIN4OS
• Molecular Weight: 566.48 g/mol
• Exact Mass: 566.10
• IUPAC Name: N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCCc1coc(-c2ccc(F)cc2)n1)N1CCC(CSc2ccccc2)C1.I
• InChI: InChI=1S/C24H27FN4OS.HI/c1-26-24(29-14-12-18(15-29)17-31-22-5-3-2-4-6-22)27-13-11-21-16-30-23(28-21)19-7-9-20(25)10-8-19;/h2-10,16,18H,11-15,17H2,1H3,(H,26,27);1H
• InChIKey: JBOILDSHCTZHKL-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 53.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.48
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111749496) is N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCCc1coc(-c2ccc(F)cc2)n1)N1CCC(CSc2ccccc2)C1.I.

What is the InChIKey of N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?

The InChIKey is JBOILDSHCTZHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4OS.HI/c1-26-24(29-14-12-18(15-29)17-31-22-5-3-2-4-6-22)27-13-11-21-16-30-23(28-21)19-7-9-20(25)10-8-19;/h2-10,16,18H,11-15,17H2,1H3,(H,26,27);1H.

What are the key properties of N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?

N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 566.48 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111749496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).