2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfinylmethyl]phenyl]-5-fluorobenzonitrile

C24H16FN3O4S — CID 122194757

IUPAC2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfinylmethyl]phenyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1-c1ccc(CS(=O)c2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIInChI=1S/C24H16FN3O4S/c25-19-6-7-20(18(11-19)13-26)16-3-1-15(2-4-16)14-33(29)24-28-27-23(32-24)17-5-8-21-22(12-17)31-10-9-30-21/h1-8,11-12H,9-10,14H2
InChIKeyLFSBUKXDHRYGOF-UHFFFAOYSA-N
MW461.47 g/mol
LogP4.49
Rot. Bonds5

About 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfinylmethyl]phenyl]-5-fluorobenzonitrile

2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfinylmethyl]phenyl]-5-fluorobenzonitrile (PubChem CID 122194757) has the molecular formula C24H16FN3O4S and a molecular weight of 461.47 g/mol. Its IUPAC name is 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfinylmethyl]phenyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfinylmethyl]phenyl]-5-fluorobenzonitrile
PubChem CID122194757
Molecular FormulaC24H16FN3O4S
Molecular Weight461.47 g/mol
Exact Mass461.08
IUPAC Name2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfinylmethyl]phenyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1-c1ccc(CS(=O)c2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIInChI=1S/C24H16FN3O4S/c25-19-6-7-20(18(11-19)13-26)16-3-1-15(2-4-16)14-33(29)24-28-27-23(32-24)17-5-8-21-22(12-17)31-10-9-30-21/h1-8,11-12H,9-10,14H2
InChIKeyLFSBUKXDHRYGOF-UHFFFAOYSA-N
XLogP4.49
TPSA98.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfinylmethyl]phenyl]-5-fluorobenzonitrile?
The IUPAC name of 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfinylmethyl]phenyl]-5-fluorobenzonitrile (CID 122194757) is 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfinylmethyl]phenyl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfinylmethyl]phenyl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfinylmethyl]phenyl]-5-fluorobenzonitrile is N#Cc1cc(F)ccc1-c1ccc(CS(=O)c2nnc(-c3ccc4c(c3)OCCO4)o2)cc1.
What is the InChIKey of 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfinylmethyl]phenyl]-5-fluorobenzonitrile?
The InChIKey is LFSBUKXDHRYGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN3O4S/c25-19-6-7-20(18(11-19)13-26)16-3-1-15(2-4-16)14-33(29)24-28-27-23(32-24)17-5-8-21-22(12-17)31-10-9-30-21/h1-8,11-12H,9-10,14H2.
What are the key properties of 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfinylmethyl]phenyl]-5-fluorobenzonitrile?
2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfinylmethyl]phenyl]-5-fluorobenzonitrile has a molecular weight of 461.47 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfinylmethyl]phenyl]-5-fluorobenzonitrile is sourced from PubChem (CID 122194757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).