5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole

C25H18N4O4S — CID 166253926

IUPAC5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole
SMILESc1cncc(COc2cccc(-c3noc(-c4csc(-c5ccc6c(c5)OCCO6)n4)n3)c2)c1
InChIInChI=1S/C25H18N4O4S/c1-4-17(11-19(5-1)32-14-16-3-2-8-26-13-16)23-28-24(33-29-23)20-15-34-25(27-20)18-6-7-21-22(12-18)31-10-9-30-21/h1-8,11-13,15H,9-10,14H2
InChIKeyDHSCRSAOXUKGJJ-UHFFFAOYSA-N
MW470.51 g/mol
LogP5.27
Rot. Bonds6

About 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole

5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 166253926) has the molecular formula C25H18N4O4S and a molecular weight of 470.51 g/mol. Its IUPAC name is 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID166253926
Molecular FormulaC25H18N4O4S
Molecular Weight470.51 g/mol
Exact Mass470.10
IUPAC Name5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole
SMILESc1cncc(COc2cccc(-c3noc(-c4csc(-c5ccc6c(c5)OCCO6)n4)n3)c2)c1
InChIInChI=1S/C25H18N4O4S/c1-4-17(11-19(5-1)32-14-16-3-2-8-26-13-16)23-28-24(33-29-23)20-15-34-25(27-20)18-6-7-21-22(12-18)31-10-9-30-21/h1-8,11-13,15H,9-10,14H2
InChIKeyDHSCRSAOXUKGJJ-UHFFFAOYSA-N
XLogP5.27
TPSA92.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.51
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole (CID 166253926) is 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole is c1cncc(COc2cccc(-c3noc(-c4csc(-c5ccc6c(c5)OCCO6)n4)n3)c2)c1.
What is the InChIKey of 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is DHSCRSAOXUKGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O4S/c1-4-17(11-19(5-1)32-14-16-3-2-8-26-13-16)23-28-24(33-29-23)20-15-34-25(27-20)18-6-7-21-22(12-18)31-10-9-30-21/h1-8,11-13,15H,9-10,14H2.
What are the key properties of 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole?
5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 470.51 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 166253926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).