1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine

C21H23FN4O3S — CID 109444441

IUPAC1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1cc(-c2ccccc2)on1)NCc1cc(F)ccc1CS(C)(=O)=O
InChIInChI=1S/C21H23FN4O3S/c1-23-21(24-12-17-10-18(22)9-8-16(17)14-30(2,27)28)25-13-19-11-20(29-26-19)15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3,(H2,23,24,25)
InChIKeyCEIMQOINCVXICX-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.89
Rot. Bonds7

About 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine

1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine (PubChem CID 109444441) has the molecular formula C21H23FN4O3S and a molecular weight of 430.51 g/mol. Its IUPAC name is 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
PubChem CID109444441
Molecular FormulaC21H23FN4O3S
Molecular Weight430.51 g/mol
Exact Mass430.15
IUPAC Name1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1cc(-c2ccccc2)on1)NCc1cc(F)ccc1CS(C)(=O)=O
InChIInChI=1S/C21H23FN4O3S/c1-23-21(24-12-17-10-18(22)9-8-16(17)14-30(2,27)28)25-13-19-11-20(29-26-19)15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3,(H2,23,24,25)
InChIKeyCEIMQOINCVXICX-UHFFFAOYSA-N
XLogP2.89
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 109446015
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2,3-dimethylguanidine
CID 111824654
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(naphthalen-1-ylmethyl)guanidine
CID 109445645
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 109446253
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 109445372
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine
CID 109444567
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(5-phenylpentyl)guanidine
CID 109445981
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine
CID 109446219
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111229663
2-fluoro-N-[2-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 109445329
1-(2,2-dicyclopropylethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445672
1-cyclopropyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
CID 111824714

Frequently Asked Questions

What is the IUPAC name of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine (CID 109444441) is 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine is C/N=C(\NCc1cc(-c2ccccc2)on1)NCc1cc(F)ccc1CS(C)(=O)=O.
What is the InChIKey of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine?
The InChIKey is CEIMQOINCVXICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3S/c1-23-21(24-12-17-10-18(22)9-8-16(17)14-30(2,27)28)25-13-19-11-20(29-26-19)15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine?
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine has a molecular weight of 430.51 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine is sourced from PubChem (CID 109444441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).