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

C23H15FN4O3S — CID 122194766

IUPAC5-[6-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-pyridinyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)nc2)ccc1F
InChIInChI=1S/C23H15FN4O3S/c24-19-5-2-14(9-17(19)11-25)16-1-4-18(26-12-16)13-32-23-28-27-22(31-23)15-3-6-20-21(10-15)30-8-7-29-20/h1-6,9-10,12H,7-8,13H2
InChIKeyDZUHOXPOBWNNRT-UHFFFAOYSA-N
MW446.46 g/mol
LogP4.87
Rot. Bonds5

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

5-[6-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-pyridinyl]-2-fluorobenzonitrile (PubChem CID 122194766) has the molecular formula C23H15FN4O3S and a molecular weight of 446.46 g/mol. Its IUPAC name is 5-[6-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-pyridinyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[6-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-pyridinyl]-2-fluorobenzonitrile
PubChem CID122194766
Molecular FormulaC23H15FN4O3S
Molecular Weight446.46 g/mol
Exact Mass446.08
IUPAC Name5-[6-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-pyridinyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)nc2)ccc1F
InChIInChI=1S/C23H15FN4O3S/c24-19-5-2-14(9-17(19)11-25)16-1-4-18(26-12-16)13-32-23-28-27-22(31-23)15-3-6-20-21(10-15)30-8-7-29-20/h1-6,9-10,12H,7-8,13H2
InChIKeyDZUHOXPOBWNNRT-UHFFFAOYSA-N
XLogP4.87
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[6-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-pyridinyl]-2-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-pyridinyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[6-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-pyridinyl]-2-fluorobenzonitrile (CID 122194766) is 5-[6-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-pyridinyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[6-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-pyridinyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[6-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-pyridinyl]-2-fluorobenzonitrile is N#Cc1cc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)nc2)ccc1F.
What is the InChIKey of 5-[6-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-pyridinyl]-2-fluorobenzonitrile?
The InChIKey is DZUHOXPOBWNNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN4O3S/c24-19-5-2-14(9-17(19)11-25)16-1-4-18(26-12-16)13-32-23-28-27-22(31-23)15-3-6-20-21(10-15)30-8-7-29-20/h1-6,9-10,12H,7-8,13H2.
What are the key properties of 5-[6-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-pyridinyl]-2-fluorobenzonitrile?
5-[6-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-pyridinyl]-2-fluorobenzonitrile has a molecular weight of 446.46 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-pyridinyl]-2-fluorobenzonitrile is sourced from PubChem (CID 122194766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).