3-[(4-fluorophenoxy)methyl]-5-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-oxadiazole

C23H20FN3O2S — CID 17486118

IUPAC3-[(4-fluorophenoxy)methyl]-5-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-oxadiazole
SMILESFc1ccc(OCc2noc(CN3CCc4sccc4C3c3ccccc3)n2)cc1
InChIInChI=1S/C23H20FN3O2S/c24-17-6-8-18(9-7-17)28-15-21-25-22(29-26-21)14-27-12-10-20-19(11-13-30-20)23(27)16-4-2-1-3-5-16/h1-9,11,13,23H,10,12,14-15H2
InChIKeyGBGJVMNURZQFQQ-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.00
Rot. Bonds6

About 3-[(4-fluorophenoxy)methyl]-5-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-oxadiazole

3-[(4-fluorophenoxy)methyl]-5-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-oxadiazole (PubChem CID 17486118) has the molecular formula C23H20FN3O2S and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-[(4-fluorophenoxy)methyl]-5-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-fluorophenoxy)methyl]-5-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-oxadiazole
PubChem CID17486118
Molecular FormulaC23H20FN3O2S
Molecular Weight421.50 g/mol
Exact Mass421.13
IUPAC Name3-[(4-fluorophenoxy)methyl]-5-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-oxadiazole
SMILESFc1ccc(OCc2noc(CN3CCc4sccc4C3c3ccccc3)n2)cc1
InChIInChI=1S/C23H20FN3O2S/c24-17-6-8-18(9-7-17)28-15-21-25-22(29-26-21)14-27-12-10-20-19(11-13-30-20)23(27)16-4-2-1-3-5-16/h1-9,11,13,23H,10,12,14-15H2
InChIKeyGBGJVMNURZQFQQ-UHFFFAOYSA-N
XLogP5.00
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenoxy)methyl]-5-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-fluorophenoxy)methyl]-5-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-oxadiazole (CID 17486118) is 3-[(4-fluorophenoxy)methyl]-5-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-fluorophenoxy)methyl]-5-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-fluorophenoxy)methyl]-5-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-oxadiazole is Fc1ccc(OCc2noc(CN3CCc4sccc4C3c3ccccc3)n2)cc1.
What is the InChIKey of 3-[(4-fluorophenoxy)methyl]-5-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is GBGJVMNURZQFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S/c24-17-6-8-18(9-7-17)28-15-21-25-22(29-26-21)14-27-12-10-20-19(11-13-30-20)23(27)16-4-2-1-3-5-16/h1-9,11,13,23H,10,12,14-15H2.
What are the key properties of 3-[(4-fluorophenoxy)methyl]-5-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-oxadiazole?
3-[(4-fluorophenoxy)methyl]-5-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 421.50 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenoxy)methyl]-5-[(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 17486118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).