3-[4-[5-amino-6-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]phenyl]sulfonylbutan-1-ol

C22H20FN5O4S — CID 59472280

IUPAC3-[4-[5-amino-6-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]phenyl]sulfonylbutan-1-ol
SMILESCC(CCO)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccccc4F)o3)n2)cc1
InChIInChI=1S/C22H20FN5O4S/c1-13(10-11-29)33(30,31)15-8-6-14(7-9-15)18-12-25-20(24)19(26-18)22-28-27-21(32-22)16-4-2-3-5-17(16)23/h2-9,12-13,29H,10-11H2,1H3,(H2,24,25)
InChIKeyHYZNQXMUPZLNPP-UHFFFAOYSA-N
MW469.50 g/mol
LogP3.13
Rot. Bonds7

About 3-[4-[5-amino-6-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]phenyl]sulfonylbutan-1-ol

3-[4-[5-amino-6-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]phenyl]sulfonylbutan-1-ol (PubChem CID 59472280) has the molecular formula C22H20FN5O4S and a molecular weight of 469.50 g/mol. Its IUPAC name is 3-[4-[5-amino-6-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]phenyl]sulfonylbutan-1-ol.

Molecular Properties

Compound Name3-[4-[5-amino-6-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]phenyl]sulfonylbutan-1-ol
PubChem CID59472280
Molecular FormulaC22H20FN5O4S
Molecular Weight469.50 g/mol
Exact Mass469.12
IUPAC Name3-[4-[5-amino-6-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]phenyl]sulfonylbutan-1-ol
SMILESCC(CCO)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccccc4F)o3)n2)cc1
InChIInChI=1S/C22H20FN5O4S/c1-13(10-11-29)33(30,31)15-8-6-14(7-9-15)18-12-25-20(24)19(26-18)22-28-27-21(32-22)16-4-2-3-5-17(16)23/h2-9,12-13,29H,10-11H2,1H3,(H2,24,25)
InChIKeyHYZNQXMUPZLNPP-UHFFFAOYSA-N
XLogP3.13
TPSA145.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-amino-6-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]phenyl]sulfonylbutan-1-ol?
The IUPAC name of 3-[4-[5-amino-6-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]phenyl]sulfonylbutan-1-ol (CID 59472280) is 3-[4-[5-amino-6-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]phenyl]sulfonylbutan-1-ol.
What is the SMILES notation for 3-[4-[5-amino-6-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]phenyl]sulfonylbutan-1-ol?
The canonical SMILES for 3-[4-[5-amino-6-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]phenyl]sulfonylbutan-1-ol is CC(CCO)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccccc4F)o3)n2)cc1.
What is the InChIKey of 3-[4-[5-amino-6-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]phenyl]sulfonylbutan-1-ol?
The InChIKey is HYZNQXMUPZLNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O4S/c1-13(10-11-29)33(30,31)15-8-6-14(7-9-15)18-12-25-20(24)19(26-18)22-28-27-21(32-22)16-4-2-3-5-17(16)23/h2-9,12-13,29H,10-11H2,1H3,(H2,24,25).
What are the key properties of 3-[4-[5-amino-6-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]phenyl]sulfonylbutan-1-ol?
3-[4-[5-amino-6-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]phenyl]sulfonylbutan-1-ol has a molecular weight of 469.50 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-amino-6-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]phenyl]sulfonylbutan-1-ol is sourced from PubChem (CID 59472280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).