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

C22H16FN3O3S — CID 122194763

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(6-fluoro-3-pyridinyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESFc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cn1
InChIInChI=1S/C22H16FN3O3S/c23-20-8-6-17(12-24-20)15-3-1-14(2-4-15)13-30-22-26-25-21(29-22)16-5-7-18-19(11-16)28-10-9-27-18/h1-8,11-12H,9-10,13H2
InChIKeyNYFVEAMOJRKIBP-UHFFFAOYSA-N
MW421.45 g/mol
LogP5.00
Rot. Bonds5

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

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(6-fluoro-3-pyridinyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 122194763) has the molecular formula C22H16FN3O3S and a molecular weight of 421.45 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(6-fluoro-3-pyridinyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(6-fluoro-3-pyridinyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID122194763
Molecular FormulaC22H16FN3O3S
Molecular Weight421.45 g/mol
Exact Mass421.09
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(6-fluoro-3-pyridinyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESFc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)cn1
InChIInChI=1S/C22H16FN3O3S/c23-20-8-6-17(12-24-20)15-3-1-14(2-4-15)13-30-22-26-25-21(29-22)16-5-7-18-19(11-16)28-10-9-27-18/h1-8,11-12H,9-10,13H2
InChIKeyNYFVEAMOJRKIBP-UHFFFAOYSA-N
XLogP5.00
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.45
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Launch Full Analysis

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
2-[[4-(4-Methoxyphenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 71212403
4-(5-Benzo[1,3]dioxol-5-yl-[1,3,4]oxadiazol-2-ylsulfanylmethyl)-pyridine
CID 655290
4-[5-(4-Benzyloxy-3-methoxy-phenyl)-[1,3,4]oxadiazol-2-yl]-pyridine
CID 656289
2-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-5-(pyridin-3-yl)-1,3,4-oxadiazole
CID 25010002
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
3-[5-(3,4-Diethoxy-phenyl)-[1,3,4]oxadiazol-2-yl]-pyridine
CID 655421
2-(2-Pyridylmethylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 6481522
2-[(6-Chloro-3-pyridinyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 51348490

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(6-fluoro-3-pyridinyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(6-fluoro-3-pyridinyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole (CID 122194763) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(6-fluoro-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-fluoro-3-pyridinyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(6-fluoro-3-pyridinyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole is Fc1ccc(-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-fluoro-3-pyridinyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is NYFVEAMOJRKIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O3S/c23-20-8-6-17(12-24-20)15-3-1-14(2-4-15)13-30-22-26-25-21(29-22)16-5-7-18-19(11-16)28-10-9-27-18/h1-8,11-12H,9-10,13H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(6-fluoro-3-pyridinyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-(6-fluoro-3-pyridinyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 421.45 g/mol, XLogP of 5.00, 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-fluoro-3-pyridinyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 122194763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).