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

C23H16N4O3S — CID 122194761

IUPAC6-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)nc1
InChIInChI=1S/C23H16N4O3S/c24-12-16-3-7-19(25-13-16)17-4-1-15(2-5-17)14-31-23-27-26-22(30-23)18-6-8-20-21(11-18)29-10-9-28-20/h1-8,11,13H,9-10,14H2
InChIKeyZKYPJIRILKUNDN-UHFFFAOYSA-N
MW428.47 g/mol
LogP4.73
Rot. Bonds5

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

6-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]pyridine-3-carbonitrile (PubChem CID 122194761) has the molecular formula C23H16N4O3S and a molecular weight of 428.47 g/mol. Its IUPAC name is 6-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]pyridine-3-carbonitrile
PubChem CID122194761
Molecular FormulaC23H16N4O3S
Molecular Weight428.47 g/mol
Exact Mass428.09
IUPAC Name6-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)nc1
InChIInChI=1S/C23H16N4O3S/c24-12-16-3-7-19(25-13-16)17-4-1-15(2-5-17)14-31-23-27-26-22(30-23)18-6-8-20-21(11-18)29-10-9-28-20/h1-8,11,13H,9-10,14H2
InChIKeyZKYPJIRILKUNDN-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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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]pyridine-3-carbonitrile (CID 122194761) is 6-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]pyridine-3-carbonitrile is N#Cc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)nc1.
What is the InChIKey of 6-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]pyridine-3-carbonitrile?
The InChIKey is ZKYPJIRILKUNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O3S/c24-12-16-3-7-19(25-13-16)17-4-1-15(2-5-17)14-31-23-27-26-22(30-23)18-6-8-20-21(11-18)29-10-9-28-20/h1-8,11,13H,9-10,14H2.
What are the key properties of 6-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]pyridine-3-carbonitrile?
6-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]pyridine-3-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 6-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 122194761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).