2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole

C18H15FN2O4S — CID 43031713

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole
SMILESFc1ccc(OCCSc2nnc(C3COc4ccccc4O3)o2)cc1
InChIInChI=1S/C18H15FN2O4S/c19-12-5-7-13(8-6-12)22-9-10-26-18-21-20-17(25-18)16-11-23-14-3-1-2-4-15(14)24-16/h1-8,16H,9-11H2
InChIKeyQJKSUFZGRVZSNM-UHFFFAOYSA-N
MW374.39 g/mol
LogP3.89
Rot. Bonds6

About 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole

2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole (PubChem CID 43031713) has the molecular formula C18H15FN2O4S and a molecular weight of 374.39 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole
PubChem CID43031713
Molecular FormulaC18H15FN2O4S
Molecular Weight374.39 g/mol
Exact Mass374.07
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole
SMILESFc1ccc(OCCSc2nnc(C3COc4ccccc4O3)o2)cc1
InChIInChI=1S/C18H15FN2O4S/c19-12-5-7-13(8-6-12)22-9-10-26-18-21-20-17(25-18)16-11-23-14-3-1-2-4-15(14)24-16/h1-8,16H,9-11H2
InChIKeyQJKSUFZGRVZSNM-UHFFFAOYSA-N
XLogP3.89
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-Dihydro-1,4-benzodioxin-2-yl)-5-[(2-oxo-2-pyrrolidin-1-ylethyl)thio]-1,3,4-oxadiazole
CID 4433437
4-({[5-(2,3-Dihydro-1,4-benzodioxin-2-yl)-1,3,4-oxadiazol-2-yl]thio}acetyl)morpholine
CID 3239605
Ethyl 4-(2-((5-(2,3-dihydrobenzo[b][1,4]dioxin-2-yl)-1,3,4-oxadiazol-2-yl)thio)acetyl)piperazine-1-carboxylate
CID 4548507
N-cyclohexyl-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5090790
2-[[5-(2,3-Dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 4643175
2-(2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)-5-((3-(trifluoromethyl)benzyl)thio)-1,3,4-oxadiazole
CID 44116645
2-[[5-(2,3-Dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
CID 4267581
[5-(2,3-Dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylsulfanylacetate
CID 4786385
2-(1,4-Benzodioxan-2-yl)-1,3,4-oxadiazole
CID 14140718
Cyclohexyl 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 1134737
2-Ethylsulfanyl-5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazole
CID 862314
2-[1-(4-Fluorophenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 42887759

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole (CID 43031713) is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole is Fc1ccc(OCCSc2nnc(C3COc4ccccc4O3)o2)cc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is QJKSUFZGRVZSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O4S/c19-12-5-7-13(8-6-12)22-9-10-26-18-21-20-17(25-18)16-11-23-14-3-1-2-4-15(14)24-16/h1-8,16H,9-11H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole?
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 374.39 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 43031713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).