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

C22H23N3O4S — CID 46824726

IUPACN-benzyl-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide
SMILESCCN(Cc1ccccc1)C(=O)C(C)Sc1nnc(C2COc3ccccc3O2)o1
InChIInChI=1S/C22H23N3O4S/c1-3-25(13-16-9-5-4-6-10-16)21(26)15(2)30-22-24-23-20(29-22)19-14-27-17-11-7-8-12-18(17)28-19/h4-12,15,19H,3,13-14H2,1-2H3
InChIKeyWPOSOZYSRRZXQI-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.11
Rot. Bonds7

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

N-benzyl-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide (PubChem CID 46824726) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-benzyl-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide.

Molecular Properties

Compound NameN-benzyl-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide
PubChem CID46824726
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC NameN-benzyl-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide
SMILESCCN(Cc1ccccc1)C(=O)C(C)Sc1nnc(C2COc3ccccc3O2)o1
InChIInChI=1S/C22H23N3O4S/c1-3-25(13-16-9-5-4-6-10-16)21(26)15(2)30-22-24-23-20(29-22)19-14-27-17-11-7-8-12-18(17)28-19/h4-12,15,19H,3,13-14H2,1-2H3
InChIKeyWPOSOZYSRRZXQI-UHFFFAOYSA-N
XLogP4.11
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-N-ethyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 42982138
N-benzyl-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide
CID 43029363
2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone
CID 41167697
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-[3-(benzenesulfonyl)propylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole
CID 55833708
N-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62137759
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 46670168
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-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 51209161
N-benzyl-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 110698818
2-[2-(2,2-difluoroethoxy)ethylsulfanyl]-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole
CID 100632728

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide?
The IUPAC name of N-benzyl-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide (CID 46824726) is N-benzyl-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide.
What is the SMILES notation for N-benzyl-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide?
The canonical SMILES for N-benzyl-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide is CCN(Cc1ccccc1)C(=O)C(C)Sc1nnc(C2COc3ccccc3O2)o1.
What is the InChIKey of N-benzyl-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide?
The InChIKey is WPOSOZYSRRZXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-3-25(13-16-9-5-4-6-10-16)21(26)15(2)30-22-24-23-20(29-22)19-14-27-17-11-7-8-12-18(17)28-19/h4-12,15,19H,3,13-14H2,1-2H3.
What are the key properties of N-benzyl-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide?
N-benzyl-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide has a molecular weight of 425.51 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide is sourced from PubChem (CID 46824726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).