3-(2-piperidin-1-ylethylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyridazine

C20H27N3O3S — CID 7672513

IUPAC3-(2-piperidin-1-ylethylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyridazine
SMILESCOc1cc(-c2ccc(SCCN3CCCCC3)nn2)cc(OC)c1OC
InChIInChI=1S/C20H27N3O3S/c1-24-17-13-15(14-18(25-2)20(17)26-3)16-7-8-19(22-21-16)27-12-11-23-9-5-4-6-10-23/h7-8,13-14H,4-6,9-12H2,1-3H3
InChIKeyZILAAZDOXOUPHB-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.75
Rot. Bonds8

About 3-(2-piperidin-1-ylethylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyridazine

3-(2-piperidin-1-ylethylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyridazine (PubChem CID 7672513) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 3-(2-piperidin-1-ylethylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyridazine.

Molecular Properties

Compound Name3-(2-piperidin-1-ylethylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyridazine
PubChem CID7672513
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name3-(2-piperidin-1-ylethylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyridazine
SMILESCOc1cc(-c2ccc(SCCN3CCCCC3)nn2)cc(OC)c1OC
InChIInChI=1S/C20H27N3O3S/c1-24-17-13-15(14-18(25-2)20(17)26-3)16-7-8-19(22-21-16)27-12-11-23-9-5-4-6-10-23/h7-8,13-14H,4-6,9-12H2,1-3H3
InChIKeyZILAAZDOXOUPHB-UHFFFAOYSA-N
XLogP3.75
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-methoxyphenyl)-6-(2-piperidin-1-ylethylsulfanyl)pyridazine
CID 7672473
3-ethylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyridazine
CID 7672970
3-(4-ethoxyphenyl)-6-(2-piperidin-1-ylethylsulfanyl)pyridazine
CID 7672432
3-(1,3-benzodioxol-5-yl)-6-(2-piperidin-1-ylethylsulfanyl)pyridazine
CID 7672483
N-[(2-chlorophenyl)methyl]-2-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide
CID 18584258
4-(piperidin-1-ylmethyl)-2-(3,4,5-trimethoxyphenyl)pyridine;tetrahydrochloride
CID 141070239
5-[[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 46329583
2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 7435470
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanylethanone
CID 7502636
2-[2-(azepan-1-yl)ethylsulfanyl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 134065017
2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 7435499
5-[[6-(4-ethylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 46329546

Frequently Asked Questions

What is the IUPAC name of 3-(2-piperidin-1-ylethylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyridazine?
The IUPAC name of 3-(2-piperidin-1-ylethylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyridazine (CID 7672513) is 3-(2-piperidin-1-ylethylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyridazine.
What is the SMILES notation for 3-(2-piperidin-1-ylethylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyridazine?
The canonical SMILES for 3-(2-piperidin-1-ylethylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyridazine is COc1cc(-c2ccc(SCCN3CCCCC3)nn2)cc(OC)c1OC.
What is the InChIKey of 3-(2-piperidin-1-ylethylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyridazine?
The InChIKey is ZILAAZDOXOUPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-24-17-13-15(14-18(25-2)20(17)26-3)16-7-8-19(22-21-16)27-12-11-23-9-5-4-6-10-23/h7-8,13-14H,4-6,9-12H2,1-3H3.
What are the key properties of 3-(2-piperidin-1-ylethylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyridazine?
3-(2-piperidin-1-ylethylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyridazine has a molecular weight of 389.52 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-piperidin-1-ylethylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyridazine is sourced from PubChem (CID 7672513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).