5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-3-(4-propoxyphenyl)-1,2,4-oxadiazole

C21H18FN3O2S — CID 50838682

IUPAC5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-3-(4-propoxyphenyl)-1,2,4-oxadiazole
SMILESCCCOc1ccc(-c2noc(Cc3nc(-c4ccc(F)cc4)cs3)n2)cc1
InChIInChI=1S/C21H18FN3O2S/c1-2-11-26-17-9-5-15(6-10-17)21-24-19(27-25-21)12-20-23-18(13-28-20)14-3-7-16(22)8-4-14/h3-10,13H,2,11-12H2,1H3
InChIKeyIDDBKRXOJGIPNF-UHFFFAOYSA-N
MW395.46 g/mol
LogP5.38
Rot. Bonds7

About 5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-3-(4-propoxyphenyl)-1,2,4-oxadiazole

5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-3-(4-propoxyphenyl)-1,2,4-oxadiazole (PubChem CID 50838682) has the molecular formula C21H18FN3O2S and a molecular weight of 395.46 g/mol. Its IUPAC name is 5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-3-(4-propoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-3-(4-propoxyphenyl)-1,2,4-oxadiazole
PubChem CID50838682
Molecular FormulaC21H18FN3O2S
Molecular Weight395.46 g/mol
Exact Mass395.11
IUPAC Name5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-3-(4-propoxyphenyl)-1,2,4-oxadiazole
SMILESCCCOc1ccc(-c2noc(Cc3nc(-c4ccc(F)cc4)cs3)n2)cc1
InChIInChI=1S/C21H18FN3O2S/c1-2-11-26-17-9-5-15(6-10-17)21-24-19(27-25-21)12-20-23-18(13-28-20)14-3-7-16(22)8-4-14/h3-10,13H,2,11-12H2,1H3
InChIKeyIDDBKRXOJGIPNF-UHFFFAOYSA-N
XLogP5.38
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-3-(4-propoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-3-(4-propoxyphenyl)-1,2,4-oxadiazole (CID 50838682) is 5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-3-(4-propoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-3-(4-propoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-3-(4-propoxyphenyl)-1,2,4-oxadiazole is CCCOc1ccc(-c2noc(Cc3nc(-c4ccc(F)cc4)cs3)n2)cc1.
What is the InChIKey of 5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-3-(4-propoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is IDDBKRXOJGIPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2S/c1-2-11-26-17-9-5-15(6-10-17)21-24-19(27-25-21)12-20-23-18(13-28-20)14-3-7-16(22)8-4-14/h3-10,13H,2,11-12H2,1H3.
What are the key properties of 5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-3-(4-propoxyphenyl)-1,2,4-oxadiazole?
5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-3-(4-propoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 395.46 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-3-(4-propoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 50838682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).