3-(4-ethoxy-3-methoxyphenyl)-5-[[6-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

C25H26N4O3S — CID 46329618

IUPAC3-(4-ethoxy-3-methoxyphenyl)-5-[[6-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2noc(CSc3ccc(-c4ccc(C(C)C)cc4)nn3)n2)cc1OC
InChIInChI=1S/C25H26N4O3S/c1-5-31-21-12-10-19(14-22(21)30-4)25-26-23(32-29-25)15-33-24-13-11-20(27-28-24)18-8-6-17(7-9-18)16(2)3/h6-14,16H,5,15H2,1-4H3
InChIKeyIEYQGFIABMGVDW-UHFFFAOYSA-N
MW462.58 g/mol
LogP6.02
Rot. Bonds9

About 3-(4-ethoxy-3-methoxyphenyl)-5-[[6-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

3-(4-ethoxy-3-methoxyphenyl)-5-[[6-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 46329618) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 3-(4-ethoxy-3-methoxyphenyl)-5-[[6-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-ethoxy-3-methoxyphenyl)-5-[[6-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID46329618
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name3-(4-ethoxy-3-methoxyphenyl)-5-[[6-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2noc(CSc3ccc(-c4ccc(C(C)C)cc4)nn3)n2)cc1OC
InChIInChI=1S/C25H26N4O3S/c1-5-31-21-12-10-19(14-22(21)30-4)25-26-23(32-29-25)15-33-24-13-11-20(27-28-24)18-8-6-17(7-9-18)16(2)3/h6-14,16H,5,15H2,1-4H3
InChIKeyIEYQGFIABMGVDW-UHFFFAOYSA-N
XLogP6.02
TPSA83.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3,4-dimethoxyphenyl)-5-[(6-phenylpyridazin-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 50786055
3-(3,4-dimethoxyphenyl)-5-[[6-[4-(2-methylpropyl)phenyl]pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 46329649
5-[[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 46329583
5-[[6-(4-ethylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 46329546
5-[[6-(4-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole
CID 46329570
5-[(2-bromo-4-propan-2-ylphenoxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 1296165
5-[[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 46329594
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 46544196
5-[[6-(4-cyclohexylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 46329629
3-(1,3-benzodioxol-5-yl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 50786108
6-(3,4-dimethylphenyl)-2-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 27375132
5-[[6-[4-(2-methylpropyl)phenyl]pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 46329651

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-3-methoxyphenyl)-5-[[6-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-ethoxy-3-methoxyphenyl)-5-[[6-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 46329618) is 3-(4-ethoxy-3-methoxyphenyl)-5-[[6-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-ethoxy-3-methoxyphenyl)-5-[[6-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-ethoxy-3-methoxyphenyl)-5-[[6-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is CCOc1ccc(-c2noc(CSc3ccc(-c4ccc(C(C)C)cc4)nn3)n2)cc1OC.
What is the InChIKey of 3-(4-ethoxy-3-methoxyphenyl)-5-[[6-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is IEYQGFIABMGVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-5-31-21-12-10-19(14-22(21)30-4)25-26-23(32-29-25)15-33-24-13-11-20(27-28-24)18-8-6-17(7-9-18)16(2)3/h6-14,16H,5,15H2,1-4H3.
What are the key properties of 3-(4-ethoxy-3-methoxyphenyl)-5-[[6-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
3-(4-ethoxy-3-methoxyphenyl)-5-[[6-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 462.58 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-3-methoxyphenyl)-5-[[6-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 46329618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).