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

C20H18N2O4S — CID 3186847

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1cc(C)cc(-c2nnc(SCC(=O)c3ccc4c(c3)OCCO4)o2)c1
InChIInChI=1S/C20H18N2O4S/c1-12-7-13(2)9-15(8-12)19-21-22-20(26-19)27-11-16(23)14-3-4-17-18(10-14)25-6-5-24-17/h3-4,7-10H,5-6,11H2,1-2H3
InChIKeyWRSUQPGAAXHXCS-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.10
Rot. Bonds5

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 3186847) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID3186847
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1cc(C)cc(-c2nnc(SCC(=O)c3ccc4c(c3)OCCO4)o2)c1
InChIInChI=1S/C20H18N2O4S/c1-12-7-13(2)9-15(8-12)19-21-22-20(26-19)27-11-16(23)14-3-4-17-18(10-14)25-6-5-24-17/h3-4,7-10H,5-6,11H2,1-2H3
InChIKeyWRSUQPGAAXHXCS-UHFFFAOYSA-N
XLogP4.10
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 3186847) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,5-dimethylphenyl)-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-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is Cc1cc(C)cc(-c2nnc(SCC(=O)c3ccc4c(c3)OCCO4)o2)c1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is WRSUQPGAAXHXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-12-7-13(2)9-15(8-12)19-21-22-20(26-19)27-11-16(23)14-3-4-17-18(10-14)25-6-5-24-17/h3-4,7-10H,5-6,11H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 382.44 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 3186847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).