1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine

C18H19FN4OS — CID 111939873

IUPAC1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(/NCCc1coc(-c2ccc(F)cc2)n1)NCc1ccsc1
InChIInChI=1S/C18H19FN4OS/c1-20-18(22-10-13-7-9-25-12-13)21-8-6-16-11-24-17(23-16)14-2-4-15(19)5-3-14/h2-5,7,9,11-12H,6,8,10H2,1H3,(H2,20,21,22)
InChIKeyFKLJRFLMVZAMDZ-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.45
Rot. Bonds6

About 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine

1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine (PubChem CID 111939873) has the molecular formula C18H19FN4OS and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
PubChem CID111939873
Molecular FormulaC18H19FN4OS
Molecular Weight358.44 g/mol
Exact Mass358.13
IUPAC Name1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(/NCCc1coc(-c2ccc(F)cc2)n1)NCc1ccsc1
InChIInChI=1S/C18H19FN4OS/c1-20-18(22-10-13-7-9-25-12-13)21-8-6-16-11-24-17(23-16)14-2-4-15(19)5-3-14/h2-5,7,9,11-12H,6,8,10H2,1H3,(H2,20,21,22)
InChIKeyFKLJRFLMVZAMDZ-UHFFFAOYSA-N
XLogP3.45
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethylthiophen-2-yl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methylguanidine
CID 111957163
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111249629
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methylguanidine
CID 111535720
1-(2-ethoxyethyl)-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methylguanidine
CID 111895489
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216072
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111353791
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 111417533
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111607344
3-[2-[[N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634257
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704850
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015555
2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702739

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine (CID 111939873) is 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine is C/N=C(/NCCc1coc(-c2ccc(F)cc2)n1)NCc1ccsc1.
What is the InChIKey of 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The InChIKey is FKLJRFLMVZAMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4OS/c1-20-18(22-10-13-7-9-25-12-13)21-8-6-16-11-24-17(23-16)14-2-4-15(19)5-3-14/h2-5,7,9,11-12H,6,8,10H2,1H3,(H2,20,21,22).
What are the key properties of 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine has a molecular weight of 358.44 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111939873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).