1-(4-Methylpiperidin-1-yl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylethanone
Basic information
- CAS
893998-44-2- Standard SMILES
CC1CCN(C(=O)CSc2ccc(-c3cccc([N+](=O)[O-])c3)nn2)CC1- InChIKey
DQSDFRZLMPWOQM-UHFFFAOYSA-N- Molecular formula
- C18H20N4O3S
- Average molar mass
- 372.4 g/mol
- Monoisotopic mass
- 372.12561169
Names & identifiers
- Preferred name
- 1-(4-Methylpiperidin-1-yl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylethanone
- IUPAC
- 1-(4-methylpiperidin-1-yl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylethanone
Names & synonyms
893998-44-21-(4-methylpiperidin-1-yl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylethanone1-(4-methylpiperidin-1-yl)-2-{[6-(3-nitrophenyl)pyridazin-3-yl]sulfanyl}ethan-1-one1-(4-methylpiperidin-1-yl)-2-((6-(3-nitrophenyl)pyridazin-3-yl)thio)ethanoneMLS000678598CHEMBL1429206DTXSID201322815HMS2709N11AKOS024618298SMR000323838F1899-0583
Database identifiers
- CAS
893998-44-2- PubChem CID
- 7205908
- DTXSID
DTXSID201322815- ChEMBL
CHEMBL1429206
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 493
Experimental & physicochemical properties
Solubility2.8 [ug/mL] (The mean of the results at pH 7.4)
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Compound notes
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