2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(6-methyl-3-pyridinyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole

C23H19N3O3S — CID 122194765

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(6-methyl-3-pyridinyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cn1
InChIInChI=1S/C23H19N3O3S/c1-15-2-5-19(13-24-15)17-6-3-16(4-7-17)14-30-23-26-25-22(29-23)18-8-9-20-21(12-18)28-11-10-27-20/h2-9,12-13H,10-11,14H2,1H3
InChIKeyFCAXBXGEEOUHFH-UHFFFAOYSA-N
MW417.49 g/mol
LogP5.17
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(6-methyl-3-pyridinyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(6-methyl-3-pyridinyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 122194765) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(6-methyl-3-pyridinyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(6-methyl-3-pyridinyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID122194765
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(6-methyl-3-pyridinyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cn1
InChIInChI=1S/C23H19N3O3S/c1-15-2-5-19(13-24-15)17-6-3-16(4-7-17)14-30-23-26-25-22(29-23)18-8-9-20-21(12-18)28-11-10-27-20/h2-9,12-13H,10-11,14H2,1H3
InChIKeyFCAXBXGEEOUHFH-UHFFFAOYSA-N
XLogP5.17
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.49
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(6-methyl-3-pyridinyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(6-methyl-3-pyridinyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole (CID 122194765) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(6-methyl-3-pyridinyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(6-methyl-3-pyridinyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(6-methyl-3-pyridinyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole is Cc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cn1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(6-methyl-3-pyridinyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is FCAXBXGEEOUHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-15-2-5-19(13-24-15)17-6-3-16(4-7-17)14-30-23-26-25-22(29-23)18-8-9-20-21(12-18)28-11-10-27-20/h2-9,12-13H,10-11,14H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(6-methyl-3-pyridinyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(6-methyl-3-pyridinyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 417.49 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(6-methyl-3-pyridinyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 122194765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).