3-(1,3-benzodioxol-5-yl)-6-(2-piperidin-1-ylethylsulfanyl)pyridazine

C18H21N3O2S — CID 7672483

IUPAC3-(1,3-benzodioxol-5-yl)-6-(2-piperidin-1-ylethylsulfanyl)pyridazine
SMILESc1cc2c(cc1-c1ccc(SCCN3CCCCC3)nn1)OCO2
InChIInChI=1S/C18H21N3O2S/c1-2-8-21(9-3-1)10-11-24-18-7-5-15(19-20-18)14-4-6-16-17(12-14)23-13-22-16/h4-7,12H,1-3,8-11,13H2
InChIKeyLCMSKNQXSIQEOY-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.45
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-6-(2-piperidin-1-ylethylsulfanyl)pyridazine

3-(1,3-benzodioxol-5-yl)-6-(2-piperidin-1-ylethylsulfanyl)pyridazine (PubChem CID 7672483) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-6-(2-piperidin-1-ylethylsulfanyl)pyridazine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-6-(2-piperidin-1-ylethylsulfanyl)pyridazine
PubChem CID7672483
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-6-(2-piperidin-1-ylethylsulfanyl)pyridazine
SMILESc1cc2c(cc1-c1ccc(SCCN3CCCCC3)nn1)OCO2
InChIInChI=1S/C18H21N3O2S/c1-2-8-21(9-3-1)10-11-24-18-7-5-15(19-20-18)14-4-6-16-17(12-14)23-13-22-16/h4-7,12H,1-3,8-11,13H2
InChIKeyLCMSKNQXSIQEOY-UHFFFAOYSA-N
XLogP3.45
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzodioxol-5-yl)-6-ethylsulfanylpyridazine
CID 7502887
3-(3-methoxyphenyl)-6-(2-piperidin-1-ylethylsulfanyl)pyridazine
CID 7672473
3-(4-ethoxyphenyl)-6-(2-piperidin-1-ylethylsulfanyl)pyridazine
CID 7672432
3-(2-piperidin-1-ylethylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyridazine
CID 7672513
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-cyclopentylacetamide
CID 7206275
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(2-chlorophenyl)methyl]acetamide
CID 8543348
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 8543370
1-(1,3-benzodioxol-5-yl)-2-[6-(4-bromophenyl)pyridazin-3-yl]sulfanylethanone
CID 51363306
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 7206319
4-(1,3-benzodioxol-5-yl)-2-(piperidin-1-ylmethyl)-1,3-thiazole
CID 84566810
1-[3-[4-(1,3-benzodioxol-5-yl)phenoxy]propyl]piperidine
CID 56657939
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine
CID 12816916

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-(2-piperidin-1-ylethylsulfanyl)pyridazine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-(2-piperidin-1-ylethylsulfanyl)pyridazine (CID 7672483) is 3-(1,3-benzodioxol-5-yl)-6-(2-piperidin-1-ylethylsulfanyl)pyridazine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-6-(2-piperidin-1-ylethylsulfanyl)pyridazine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-6-(2-piperidin-1-ylethylsulfanyl)pyridazine is c1cc2c(cc1-c1ccc(SCCN3CCCCC3)nn1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-6-(2-piperidin-1-ylethylsulfanyl)pyridazine?
The InChIKey is LCMSKNQXSIQEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-2-8-21(9-3-1)10-11-24-18-7-5-15(19-20-18)14-4-6-16-17(12-14)23-13-22-16/h4-7,12H,1-3,8-11,13H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-6-(2-piperidin-1-ylethylsulfanyl)pyridazine?
3-(1,3-benzodioxol-5-yl)-6-(2-piperidin-1-ylethylsulfanyl)pyridazine has a molecular weight of 343.45 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-6-(2-piperidin-1-ylethylsulfanyl)pyridazine is sourced from PubChem (CID 7672483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).