3-(3,4-dimethoxyphenyl)-5-[(6-phenylpyridazin-3-yl)sulfanylmethyl]-1,2,4-oxadiazole

C21H18N4O3S — CID 50786055

IUPAC3-(3,4-dimethoxyphenyl)-5-[(6-phenylpyridazin-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CSc3ccc(-c4ccccc4)nn3)n2)cc1OC
InChIInChI=1S/C21H18N4O3S/c1-26-17-10-8-15(12-18(17)27-2)21-22-19(28-25-21)13-29-20-11-9-16(23-24-20)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3
InChIKeyBMQYAMSYMBXMQQ-UHFFFAOYSA-N
MW406.47 g/mol
LogP4.50
Rot. Bonds7

About 3-(3,4-dimethoxyphenyl)-5-[(6-phenylpyridazin-3-yl)sulfanylmethyl]-1,2,4-oxadiazole

3-(3,4-dimethoxyphenyl)-5-[(6-phenylpyridazin-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 50786055) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5-[(6-phenylpyridazin-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5-[(6-phenylpyridazin-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID50786055
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name3-(3,4-dimethoxyphenyl)-5-[(6-phenylpyridazin-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CSc3ccc(-c4ccccc4)nn3)n2)cc1OC
InChIInChI=1S/C21H18N4O3S/c1-26-17-10-8-15(12-18(17)27-2)21-22-19(28-25-21)13-29-20-11-9-16(23-24-20)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3
InChIKeyBMQYAMSYMBXMQQ-UHFFFAOYSA-N
XLogP4.50
TPSA83.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(3,4-dimethoxyphenyl)-5-[(6-phenylpyridazin-3-yl)sulfanylmethyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

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-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one
CID 27375067
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 46544196
5-[(6-phenylpyridazin-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 46329488
5-[[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 46329594
3-(3,4-dimethoxyphenyl)-6-[(2-fluorophenyl)methylsulfanyl]pyridazine
CID 7205808
5-[[6-(4-cyclohexylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 46329629
5-[[6-(4-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole
CID 46329570
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 52728099

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[(6-phenylpyridazin-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[(6-phenylpyridazin-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 50786055) is 3-(3,4-dimethoxyphenyl)-5-[(6-phenylpyridazin-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5-[(6-phenylpyridazin-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5-[(6-phenylpyridazin-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is COc1ccc(-c2noc(CSc3ccc(-c4ccccc4)nn3)n2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5-[(6-phenylpyridazin-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is BMQYAMSYMBXMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-26-17-10-8-15(12-18(17)27-2)21-22-19(28-25-21)13-29-20-11-9-16(23-24-20)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-5-[(6-phenylpyridazin-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
3-(3,4-dimethoxyphenyl)-5-[(6-phenylpyridazin-3-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 406.47 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-5-[(6-phenylpyridazin-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 50786055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).