2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone

C20H25N3O3S — CID 7435470

IUPAC2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone
SMILESCOc1ccc(-c2ccc(SCC(=O)N3CCC[C@@H](C)C3)nn2)cc1OC
InChIInChI=1S/C20H25N3O3S/c1-14-5-4-10-23(12-14)20(24)13-27-19-9-7-16(21-22-19)15-6-8-17(25-2)18(11-15)26-3/h6-9,11,14H,4-5,10,12-13H2,1-3H3/t14-/m1/s1
InChIKeyJAGIGFMKLFTONZ-CQSZACIVSA-N
MW387.51 g/mol
LogP3.51
Rot. Bonds6

About 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone

2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone (PubChem CID 7435470) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone
PubChem CID7435470
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone
SMILESCOc1ccc(-c2ccc(SCC(=O)N3CCC[C@@H](C)C3)nn2)cc1OC
InChIInChI=1S/C20H25N3O3S/c1-14-5-4-10-23(12-14)20(24)13-27-19-9-7-16(21-22-19)15-6-8-17(25-2)18(11-15)26-3/h6-9,11,14H,4-5,10,12-13H2,1-3H3/t14-/m1/s1
InChIKeyJAGIGFMKLFTONZ-CQSZACIVSA-N
XLogP3.51
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone (CID 7435470) is 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone is COc1ccc(-c2ccc(SCC(=O)N3CCC[C@@H](C)C3)nn2)cc1OC.
What is the InChIKey of 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone?
The InChIKey is JAGIGFMKLFTONZ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-14-5-4-10-23(12-14)20(24)13-27-19-9-7-16(21-22-19)15-6-8-17(25-2)18(11-15)26-3/h6-9,11,14H,4-5,10,12-13H2,1-3H3/t14-/m1/s1.
What are the key properties of 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone?
2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone has a molecular weight of 387.51 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 7435470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).