N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-2-(4-ethylsulfanylphenyl)acetamide

C20H19N3O4S — CID 16823783

IUPACN-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-2-(4-ethylsulfanylphenyl)acetamide
SMILESCCSc1ccc(CC(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIInChI=1S/C20H19N3O4S/c1-2-28-15-6-3-13(4-7-15)11-18(24)21-20-23-22-19(27-20)14-5-8-16-17(12-14)26-10-9-25-16/h3-8,12H,2,9-11H2,1H3,(H,21,23,24)
InChIKeyRVSQKBZWEMLRSG-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.80
Rot. Bonds6

About N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-2-(4-ethylsulfanylphenyl)acetamide

N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-2-(4-ethylsulfanylphenyl)acetamide (PubChem CID 16823783) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-2-(4-ethylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-2-(4-ethylsulfanylphenyl)acetamide
PubChem CID16823783
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC NameN-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-2-(4-ethylsulfanylphenyl)acetamide
SMILESCCSc1ccc(CC(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIInChI=1S/C20H19N3O4S/c1-2-28-15-6-3-13(4-7-15)11-18(24)21-20-23-22-19(27-20)14-5-8-16-17(12-14)26-10-9-25-16/h3-8,12H,2,9-11H2,1H3,(H,21,23,24)
InChIKeyRVSQKBZWEMLRSG-UHFFFAOYSA-N
XLogP3.80
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-2-(4-ethylsulfanylphenyl)acetamide?
The IUPAC name of N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-2-(4-ethylsulfanylphenyl)acetamide (CID 16823783) is N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-2-(4-ethylsulfanylphenyl)acetamide.
What is the SMILES notation for N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-2-(4-ethylsulfanylphenyl)acetamide?
The canonical SMILES for N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-2-(4-ethylsulfanylphenyl)acetamide is CCSc1ccc(CC(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1.
What is the InChIKey of N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-2-(4-ethylsulfanylphenyl)acetamide?
The InChIKey is RVSQKBZWEMLRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-2-28-15-6-3-13(4-7-15)11-18(24)21-20-23-22-19(27-20)14-5-8-16-17(12-14)26-10-9-25-16/h3-8,12H,2,9-11H2,1H3,(H,21,23,24).
What are the key properties of N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-2-(4-ethylsulfanylphenyl)acetamide?
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-2-(4-ethylsulfanylphenyl)acetamide has a molecular weight of 397.46 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-2-(4-ethylsulfanylphenyl)acetamide is sourced from PubChem (CID 16823783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).