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

C23H15FN4O3S — CID 122194767

IUPAC5-[5-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cn2)ccc1F
InChIInChI=1S/C23H15FN4O3S/c24-18-4-2-15(9-17(18)11-25)19-5-1-14(12-26-19)13-32-23-28-27-22(31-23)16-3-6-20-21(10-16)30-8-7-29-20/h1-6,9-10,12H,7-8,13H2
InChIKeyVXPFVSAHWXHGCM-UHFFFAOYSA-N
MW446.46 g/mol
LogP4.87
Rot. Bonds5

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

5-[5-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-fluorobenzonitrile (PubChem CID 122194767) has the molecular formula C23H15FN4O3S and a molecular weight of 446.46 g/mol. Its IUPAC name is 5-[5-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[5-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-fluorobenzonitrile
PubChem CID122194767
Molecular FormulaC23H15FN4O3S
Molecular Weight446.46 g/mol
Exact Mass446.08
IUPAC Name5-[5-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cn2)ccc1F
InChIInChI=1S/C23H15FN4O3S/c24-18-4-2-15(9-17(18)11-25)19-5-1-14(12-26-19)13-32-23-28-27-22(31-23)16-3-6-20-21(10-16)30-8-7-29-20/h1-6,9-10,12H,7-8,13H2
InChIKeyVXPFVSAHWXHGCM-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-[5-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-fluorobenzonitrile with MolForge

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Related Compounds

1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 2948216
4-[5-(4-Benzyloxy-3-methoxy-phenyl)-[1,3,4]oxadiazol-2-yl]-pyridine
CID 656289
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-[[4-(5-methyl-2-pyridinyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 122194762
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-[[4-(6-methyl-3-pyridinyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 122194765
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methylsulfanyl]-1,3,4-oxadiazole
CID 122194768
2-(2-Pyridylmethylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 6481522
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-[[4-(5-fluoro-2-pyridinyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 122194760
6-[4-[[5-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]pyridine-3-carbonitrile
CID 122194761
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-[[4-(6-fluoro-3-pyridinyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 122194763
5-[4-[[5-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]pyridine-2-carbonitrile
CID 122194764
5-[6-[[5-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-pyridinyl]-2-fluorobenzonitrile
CID 122194766
2-[4-[[5-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]piperidin-1-yl]-5-fluorobenzonitrile
CID 122194769

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[5-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-fluorobenzonitrile (CID 122194767) is 5-[5-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[5-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[5-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-fluorobenzonitrile is N#Cc1cc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cn2)ccc1F.
What is the InChIKey of 5-[5-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-fluorobenzonitrile?
The InChIKey is VXPFVSAHWXHGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN4O3S/c24-18-4-2-15(9-17(18)11-25)19-5-1-14(12-26-19)13-32-23-28-27-22(31-23)16-3-6-20-21(10-16)30-8-7-29-20/h1-6,9-10,12H,7-8,13H2.
What are the key properties of 5-[5-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-fluorobenzonitrile?
5-[5-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-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-[5-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-fluorobenzonitrile is sourced from PubChem (CID 122194767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).