5-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]pyridine-2-carbonitrile

C23H16N4O3S — CID 122194764

IUPAC5-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cn1
InChIInChI=1S/C23H16N4O3S/c24-12-19-7-5-18(13-25-19)16-3-1-15(2-4-16)14-31-23-27-26-22(30-23)17-6-8-20-21(11-17)29-10-9-28-20/h1-8,11,13H,9-10,14H2
InChIKeyWGEOBIGTMKBIIR-UHFFFAOYSA-N
MW428.47 g/mol
LogP4.73
Rot. Bonds5

About 5-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]pyridine-2-carbonitrile

5-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]pyridine-2-carbonitrile (PubChem CID 122194764) has the molecular formula C23H16N4O3S and a molecular weight of 428.47 g/mol. Its IUPAC name is 5-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]pyridine-2-carbonitrile
PubChem CID122194764
Molecular FormulaC23H16N4O3S
Molecular Weight428.47 g/mol
Exact Mass428.09
IUPAC Name5-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cn1
InChIInChI=1S/C23H16N4O3S/c24-12-19-7-5-18(13-25-19)16-3-1-15(2-4-16)14-31-23-27-26-22(30-23)17-6-8-20-21(11-17)29-10-9-28-20/h1-8,11,13H,9-10,14H2
InChIKeyWGEOBIGTMKBIIR-UHFFFAOYSA-N
XLogP4.73
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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
2-(3,4-Diethoxyphenyl)-5-(pyridin-4-yl)-1,3,4-oxadiazole
CID 856470
4-[5-(4-Benzyloxy-3-methoxy-phenyl)-[1,3,4]oxadiazol-2-yl]-pyridine
CID 656289
4-(3,4-Dimethoxyphenyl)-2-(((5-phenyl-1,3,4-oxadiazol-2-yl)methyl)thio)-6-(p-tolyl)nicotinonitrile
CID 3130341
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-[6-[[5-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-pyridinyl]-2-fluorobenzonitrile
CID 122194766

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]pyridine-2-carbonitrile (CID 122194764) is 5-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]pyridine-2-carbonitrile is N#Cc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cn1.
What is the InChIKey of 5-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]pyridine-2-carbonitrile?
The InChIKey is WGEOBIGTMKBIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O3S/c24-12-19-7-5-18(13-25-19)16-3-1-15(2-4-16)14-31-23-27-26-22(30-23)17-6-8-20-21(11-17)29-10-9-28-20/h1-8,11,13H,9-10,14H2.
What are the key properties of 5-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]pyridine-2-carbonitrile?
5-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]pyridine-2-carbonitrile has a molecular weight of 428.47 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 122194764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).