2-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole

C15H11N3O3S — CID 655290

IUPAC2-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole
SMILESc1cc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)ccn1
InChIInChI=1S/C15H11N3O3S/c1-2-12-13(20-9-19-12)7-11(1)14-17-18-15(21-14)22-8-10-3-5-16-6-4-10/h1-7H,8-9H2
InChIKeyQNMWKQUTLARIJE-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.15
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole

2-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole (PubChem CID 655290) has the molecular formula C15H11N3O3S and a molecular weight of 313.34 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole
PubChem CID655290
Molecular FormulaC15H11N3O3S
Molecular Weight313.34 g/mol
Exact Mass313.05
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole
SMILESc1cc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)ccn1
InChIInChI=1S/C15H11N3O3S/c1-2-12-13(20-9-19-12)7-11(1)14-17-18-15(21-14)22-8-10-3-5-16-6-4-10/h1-7H,8-9H2
InChIKeyQNMWKQUTLARIJE-UHFFFAOYSA-N
XLogP3.15
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-Benzodioxol-5-yl)-2-pyridin-2-ylsulfanylethanone
CID 686441
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 2948216
3-[5-(3,4-Dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine
CID 750773
2-(3,4-Diethoxyphenyl)-5-(pyridin-4-yl)-1,3,4-oxadiazole
CID 856470
N'-[(1E)-1-(pyridin-3-yl)ethylidene]-1,3-benzodioxole-5-carbohydrazide
CID 9649111
3-[5-(3-Methoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanylmethyl]-pyridine
CID 647696
3-[5-(3,5-Dimethoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanylmethyl]-pyridine
CID 650688
4-[5-(4-Benzyloxy-3-methoxy-phenyl)-[1,3,4]oxadiazol-2-yl]-pyridine
CID 656289
3-[5-(4-Methoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanylmethyl]-pyridine
CID 3186457
1,3-Benzodioxol-5-yl-[2-(pyridin-3-ylmethylsulfanyl)-4,5-dihydroimidazol-1-yl]methanone
CID 4104191
3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)propanamide
CID 16189202
3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)propanamide
CID 16189205

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole (CID 655290) is 2-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole is c1cc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)ccn1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is QNMWKQUTLARIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3S/c1-2-12-13(20-9-19-12)7-11(1)14-17-18-15(21-14)22-8-10-3-5-16-6-4-10/h1-7H,8-9H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole?
2-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole has a molecular weight of 313.34 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 655290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).