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

C19H16N2O5S — CID 5223423

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(COc2ccccc2)o1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H16N2O5S/c22-15(13-6-7-16-17(10-13)24-9-8-23-16)12-27-19-21-20-18(26-19)11-25-14-4-2-1-3-5-14/h1-7,10H,8-9,11-12H2
InChIKeyVIBTWBOTTKXHHI-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.39
Rot. Bonds7

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 5223423) has the molecular formula C19H16N2O5S and a molecular weight of 384.41 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID5223423
Molecular FormulaC19H16N2O5S
Molecular Weight384.41 g/mol
Exact Mass384.08
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(COc2ccccc2)o1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H16N2O5S/c22-15(13-6-7-16-17(10-13)24-9-8-23-16)12-27-19-21-20-18(26-19)11-25-14-4-2-1-3-5-14/h1-7,10H,8-9,11-12H2
InChIKeyVIBTWBOTTKXHHI-UHFFFAOYSA-N
XLogP3.39
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 4274585
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 3328252
1-(3-nitrophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1265035
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1,3-oxazol-2-yl)sulfanyl]ethanone
CID 100818191
1-(3,4-dichlorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 55602941
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 646798
2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2622874
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 16536546
2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 2482597
2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
CID 2350649
N-[4-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]acetamide
CID 2562739
2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 53263404

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 5223423) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(phenoxymethyl)-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-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is O=C(CSc1nnc(COc2ccccc2)o1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is VIBTWBOTTKXHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5S/c22-15(13-6-7-16-17(10-13)24-9-8-23-16)12-27-19-21-20-18(26-19)11-25-14-4-2-1-3-5-14/h1-7,10H,8-9,11-12H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 384.41 g/mol, XLogP of 3.39, 7 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-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 5223423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).