1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

C17H13N3O4S — CID 2948216

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccncc2)o1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H13N3O4S/c21-13(12-1-2-14-15(9-12)23-8-7-22-14)10-25-17-20-19-16(24-17)11-3-5-18-6-4-11/h1-6,9H,7-8,10H2
InChIKeyICIGPLYZFJJTKD-UHFFFAOYSA-N
MW355.38 g/mol
LogP2.88
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (PubChem CID 2948216) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
PubChem CID2948216
Molecular FormulaC17H13N3O4S
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccncc2)o1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H13N3O4S/c21-13(12-1-2-14-15(9-12)23-8-7-22-14)10-25-17-20-19-16(24-17)11-3-5-18-6-4-11/h1-6,9H,7-8,10H2
InChIKeyICIGPLYZFJJTKD-UHFFFAOYSA-N
XLogP2.88
TPSA87.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (CID 2948216) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is O=C(CSc1nnc(-c2ccncc2)o1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is ICIGPLYZFJJTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4S/c21-13(12-1-2-14-15(9-12)23-8-7-22-14)10-25-17-20-19-16(24-17)11-3-5-18-6-4-11/h1-6,9H,7-8,10H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 355.38 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 2948216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).