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

C21H20N2O7S — CID 16536546

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1cc(-c2nnc(SCC(=O)c3ccc4c(c3)OCCO4)o2)cc(OC)c1OC
InChIInChI=1S/C21H20N2O7S/c1-25-17-9-13(10-18(26-2)19(17)27-3)20-22-23-21(30-20)31-11-14(24)12-4-5-15-16(8-12)29-7-6-28-15/h4-5,8-10H,6-7,11H2,1-3H3
InChIKeyDNICDOJEGVUZTR-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.51
Rot. Bonds8

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 16536546) has the molecular formula C21H20N2O7S and a molecular weight of 444.47 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID16536546
Molecular FormulaC21H20N2O7S
Molecular Weight444.47 g/mol
Exact Mass444.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1cc(-c2nnc(SCC(=O)c3ccc4c(c3)OCCO4)o2)cc(OC)c1OC
InChIInChI=1S/C21H20N2O7S/c1-25-17-9-13(10-18(26-2)19(17)27-3)20-22-23-21(30-20)31-11-14(24)12-4-5-15-16(8-12)29-7-6-28-15/h4-5,8-10H,6-7,11H2,1-3H3
InChIKeyDNICDOJEGVUZTR-UHFFFAOYSA-N
XLogP3.51
TPSA102.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1074049
1-(4-bromophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 6477302
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 646798
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 4274585
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 1172988
1-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7277473
1-(3-bromo-4-methoxyphenyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 30134136
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 1164106
1-(4-bromophenyl)-4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-1-one
CID 2454613
2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 29065644
N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 27912722
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7458557

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 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) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is COc1cc(-c2nnc(SCC(=O)c3ccc4c(c3)OCCO4)o2)cc(OC)c1OC.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is DNICDOJEGVUZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O7S/c1-25-17-9-13(10-18(26-2)19(17)27-3)20-22-23-21(30-20)31-11-14(24)12-4-5-15-16(8-12)29-7-6-28-15/h4-5,8-10H,6-7,11H2,1-3H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 444.47 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 16536546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).