3-(1,3-benzodioxol-5-yl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

C20H13FN4O3S — CID 50786108

IUPAC3-(1,3-benzodioxol-5-yl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESFc1ccc(-c2ccc(SCc3nc(-c4ccc5c(c4)OCO5)no3)nn2)cc1
InChIInChI=1S/C20H13FN4O3S/c21-14-4-1-12(2-5-14)15-6-8-19(24-23-15)29-10-18-22-20(25-28-18)13-3-7-16-17(9-13)27-11-26-16/h1-9H,10-11H2
InChIKeySBVZXDOWMMLUQK-UHFFFAOYSA-N
MW408.41 g/mol
LogP4.35
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

3-(1,3-benzodioxol-5-yl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 50786108) has the molecular formula C20H13FN4O3S and a molecular weight of 408.41 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID50786108
Molecular FormulaC20H13FN4O3S
Molecular Weight408.41 g/mol
Exact Mass408.07
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESFc1ccc(-c2ccc(SCc3nc(-c4ccc5c(c4)OCO5)no3)nn2)cc1
InChIInChI=1S/C20H13FN4O3S/c21-14-4-1-12(2-5-14)15-6-8-19(24-23-15)29-10-18-22-20(25-28-18)13-3-7-16-17(9-13)27-11-26-16/h1-9H,10-11H2
InChIKeySBVZXDOWMMLUQK-UHFFFAOYSA-N
XLogP4.35
TPSA83.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(1,3-benzodioxol-5-yl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

5-[[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 46329594
3-(1,3-benzodioxol-5-yl)-5-(pyridazin-3-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 172796336
5-[[6-(3-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 50785995
3-(2-chlorophenyl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 50786090
3-(3,4-dimethoxyphenyl)-5-[(6-phenylpyridazin-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 50786055
3-(1,3-benzodioxol-5-yl)-6-ethylsulfanylpyridazine
CID 7502887
5-[[6-(4-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole
CID 46329570
5-[[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 46329583
3-(3,4-dimethoxyphenyl)-5-[[6-[4-(2-methylpropyl)phenyl]pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 46329649
3-(4-ethoxy-3-methoxyphenyl)-5-[[6-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 46329618
5-[[6-(4-ethylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 46329546
2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-tert-butyl-1H-pyrimidin-6-one
CID 172864620

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 50786108) is 3-(1,3-benzodioxol-5-yl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is Fc1ccc(-c2ccc(SCc3nc(-c4ccc5c(c4)OCO5)no3)nn2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is SBVZXDOWMMLUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN4O3S/c21-14-4-1-12(2-5-14)15-6-8-19(24-23-15)29-10-18-22-20(25-28-18)13-3-7-16-17(9-13)27-11-26-16/h1-9H,10-11H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
3-(1,3-benzodioxol-5-yl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 408.41 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 50786108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).