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

C26H26N4O2S — CID 46329629

IUPAC5-[[6-(4-cyclohexylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CSc3ccc(-c4ccc(C5CCCCC5)cc4)nn3)n2)cc1
InChIInChI=1S/C26H26N4O2S/c1-31-22-13-11-21(12-14-22)26-27-24(32-30-26)17-33-25-16-15-23(28-29-25)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h7-16,18H,2-6,17H2,1H3
InChIKeyJUGYKFXNNBCXCQ-UHFFFAOYSA-N
MW458.59 g/mol
LogP6.54
Rot. Bonds7

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

5-[[6-(4-cyclohexylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 46329629) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 5-[[6-(4-cyclohexylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[6-(4-cyclohexylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID46329629
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name5-[[6-(4-cyclohexylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CSc3ccc(-c4ccc(C5CCCCC5)cc4)nn3)n2)cc1
InChIInChI=1S/C26H26N4O2S/c1-31-22-13-11-21(12-14-22)26-27-24(32-30-26)17-33-25-16-15-23(28-29-25)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h7-16,18H,2-6,17H2,1H3
InChIKeyJUGYKFXNNBCXCQ-UHFFFAOYSA-N
XLogP6.54
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-chlorophenyl)-5-[[6-(4-cyclohexylphenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 46329627
3-(3,4-dimethoxyphenyl)-5-[(6-phenylpyridazin-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 50786055
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
5-[[6-[4-(2-methylpropyl)phenyl]pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 46329651
5-[[6-(4-ethylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 46329546
5-(cyclohexylmethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 888719
3-(4-ethoxy-3-methoxyphenyl)-5-[[6-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 46329618
5-[[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 46329594
3-(4-methoxyphenyl)-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 17451288
5-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 24613682

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(4-cyclohexylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[6-(4-cyclohexylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole (CID 46329629) is 5-[[6-(4-cyclohexylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[6-(4-cyclohexylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[6-(4-cyclohexylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(CSc3ccc(-c4ccc(C5CCCCC5)cc4)nn3)n2)cc1.
What is the InChIKey of 5-[[6-(4-cyclohexylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is JUGYKFXNNBCXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-31-22-13-11-21(12-14-22)26-27-24(32-30-26)17-33-25-16-15-23(28-29-25)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h7-16,18H,2-6,17H2,1H3.
What are the key properties of 5-[[6-(4-cyclohexylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
5-[[6-(4-cyclohexylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 458.59 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(4-cyclohexylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 46329629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).