3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide

C22H26FIN4OS — CID 111299004

IUPAC3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1coc(-c2ccc(F)cc2)n1)N(C)Cc1ccc(SC)cc1.I
InChIInChI=1S/C22H25FN4OS.HI/c1-24-22(27(2)14-16-4-10-20(29-3)11-5-16)25-13-12-19-15-28-21(26-19)17-6-8-18(23)9-7-17;/h4-11,15H,12-14H2,1-3H3,(H,24,25);1H
InChIKeyUVXPYVKPVAJVDU-UHFFFAOYSA-N
MW540.45 g/mol
LogP5.07
Rot. Bonds7

About 3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide

3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111299004) has the molecular formula C22H26FIN4OS and a molecular weight of 540.45 g/mol. Its IUPAC name is 3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
PubChem CID111299004
Molecular FormulaC22H26FIN4OS
Molecular Weight540.45 g/mol
Exact Mass540.09
IUPAC Name3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1coc(-c2ccc(F)cc2)n1)N(C)Cc1ccc(SC)cc1.I
InChIInChI=1S/C22H25FN4OS.HI/c1-24-22(27(2)14-16-4-10-20(29-3)11-5-16)25-13-12-19-15-28-21(26-19)17-6-8-18(23)9-7-17;/h4-11,15H,12-14H2,1-3H3,(H,24,25);1H
InChIKeyUVXPYVKPVAJVDU-UHFFFAOYSA-N
XLogP5.07
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.45
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[(2,4-dimethoxyphenyl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,2-dimethylguanidine
CID 111296399
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111281704
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111353791
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111307247
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180414
1-(2-ethoxyethyl)-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methylguanidine
CID 111895489
3-[2-(2-fluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111307465
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111607344
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111235209
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351443
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110941717
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111306883

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide (CID 111299004) is 3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCCc1coc(-c2ccc(F)cc2)n1)N(C)Cc1ccc(SC)cc1.I.
What is the InChIKey of 3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is UVXPYVKPVAJVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4OS.HI/c1-24-22(27(2)14-16-4-10-20(29-3)11-5-16)25-13-12-19-15-28-21(26-19)17-6-8-18(23)9-7-17;/h4-11,15H,12-14H2,1-3H3,(H,24,25);1H.
What are the key properties of 3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 540.45 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111299004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).