6-(4-fluorophenyl)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine

C21H17FN4O2S — CID 87053795

IUPAC6-(4-fluorophenyl)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine
SMILESCSc1ccc(-c2noc(-c3ncn4c3COC(c3ccc(F)cc3)C4)n2)cc1
InChIInChI=1S/C21H17FN4O2S/c1-29-16-8-4-14(5-9-16)20-24-21(28-25-20)19-17-11-27-18(10-26(17)12-23-19)13-2-6-15(22)7-3-13/h2-9,12,18H,10-11H2,1H3
InChIKeyYZGFZKYAIPDMOH-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.73
Rot. Bonds4

About 6-(4-fluorophenyl)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine

6-(4-fluorophenyl)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine (PubChem CID 87053795) has the molecular formula C21H17FN4O2S and a molecular weight of 408.46 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name6-(4-fluorophenyl)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine
PubChem CID87053795
Molecular FormulaC21H17FN4O2S
Molecular Weight408.46 g/mol
Exact Mass408.11
IUPAC Name6-(4-fluorophenyl)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine
SMILESCSc1ccc(-c2noc(-c3ncn4c3COC(c3ccc(F)cc3)C4)n2)cc1
InChIInChI=1S/C21H17FN4O2S/c1-29-16-8-4-14(5-9-16)20-24-21(28-25-20)19-17-11-27-18(10-26(17)12-23-19)13-2-6-15(22)7-3-13/h2-9,12,18H,10-11H2,1H3
InChIKeyYZGFZKYAIPDMOH-UHFFFAOYSA-N
XLogP4.73
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine?
The IUPAC name of 6-(4-fluorophenyl)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine (CID 87053795) is 6-(4-fluorophenyl)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine.
What is the SMILES notation for 6-(4-fluorophenyl)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine?
The canonical SMILES for 6-(4-fluorophenyl)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine is CSc1ccc(-c2noc(-c3ncn4c3COC(c3ccc(F)cc3)C4)n2)cc1.
What is the InChIKey of 6-(4-fluorophenyl)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine?
The InChIKey is YZGFZKYAIPDMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S/c1-29-16-8-4-14(5-9-16)20-24-21(28-25-20)19-17-11-27-18(10-26(17)12-23-19)13-2-6-15(22)7-3-13/h2-9,12,18H,10-11H2,1H3.
What are the key properties of 6-(4-fluorophenyl)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine?
6-(4-fluorophenyl)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine has a molecular weight of 408.46 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine is sourced from PubChem (CID 87053795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).