2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide

C20H19N3O6S — CID 43952799

IUPAC2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(C3COc4ccccc4O3)o2)cc1OC
InChIInChI=1S/C20H19N3O6S/c1-25-13-8-7-12(9-16(13)26-2)21-18(24)11-30-20-23-22-19(29-20)17-10-27-14-5-3-4-6-15(14)28-17/h3-9,17H,10-11H2,1-2H3,(H,21,24)
InChIKeyLJPNWWCKMDDNDP-UHFFFAOYSA-N
MW429.45 g/mol
LogP3.33
Rot. Bonds7

About 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide

2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide (PubChem CID 43952799) has the molecular formula C20H19N3O6S and a molecular weight of 429.45 g/mol. Its IUPAC name is 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
PubChem CID43952799
Molecular FormulaC20H19N3O6S
Molecular Weight429.45 g/mol
Exact Mass429.10
IUPAC Name2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(C3COc4ccccc4O3)o2)cc1OC
InChIInChI=1S/C20H19N3O6S/c1-25-13-8-7-12(9-16(13)26-2)21-18(24)11-30-20-23-22-19(29-20)17-10-27-14-5-3-4-6-15(14)28-17/h3-9,17H,10-11H2,1-2H3,(H,21,24)
InChIKeyLJPNWWCKMDDNDP-UHFFFAOYSA-N
XLogP3.33
TPSA104.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 43952797
N-(3-chloro-4-methylphenyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 43952827
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 43952803
N-[4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]propanamide
CID 43031702
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 93235920
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43952811
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 46535477
(3R)-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 846491
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4559069
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2155879
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2155880
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 41208560

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide (CID 43952799) is 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nnc(C3COc4ccccc4O3)o2)cc1OC.
What is the InChIKey of 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is LJPNWWCKMDDNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6S/c1-25-13-8-7-12(9-16(13)26-2)21-18(24)11-30-20-23-22-19(29-20)17-10-27-14-5-3-4-6-15(14)28-17/h3-9,17H,10-11H2,1-2H3,(H,21,24).
What are the key properties of 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 429.45 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 43952799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).