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

C19H17N3O4S — CID 651939

IUPAC2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESO=C(CSc1nnc(CNc2ccccc2)o1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H17N3O4S/c23-15(13-6-7-16-17(10-13)25-9-8-24-16)12-27-19-22-21-18(26-19)11-20-14-4-2-1-3-5-14/h1-7,10,20H,8-9,11-12H2
InChIKeyLMTQPMZRCYOJOL-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.43
Rot. Bonds7

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

2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (PubChem CID 651939) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is 2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
PubChem CID651939
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESO=C(CSc1nnc(CNc2ccccc2)o1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H17N3O4S/c23-15(13-6-7-16-17(10-13)25-9-8-24-16)12-27-19-22-21-18(26-19)11-20-14-4-2-1-3-5-14/h1-7,10,20H,8-9,11-12H2
InChIKeyLMTQPMZRCYOJOL-UHFFFAOYSA-N
XLogP3.43
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The IUPAC name of 2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (CID 651939) is 2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.
What is the SMILES notation for 2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The canonical SMILES for 2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is O=C(CSc1nnc(CNc2ccccc2)o1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The InChIKey is LMTQPMZRCYOJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c23-15(13-6-7-16-17(10-13)25-9-8-24-16)12-27-19-22-21-18(26-19)11-20-14-4-2-1-3-5-14/h1-7,10,20H,8-9,11-12H2.
What are the key properties of 2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone has a molecular weight of 383.43 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(anilinomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is sourced from PubChem (CID 651939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).