2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone

C21H27N3O3S — CID 7435499

IUPAC2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
SMILESCOc1ccc(-c2ccc(SCC(=O)N3C[C@H](C)C[C@H](C)C3)nn2)cc1OC
InChIInChI=1S/C21H27N3O3S/c1-14-9-15(2)12-24(11-14)21(25)13-28-20-8-6-17(22-23-20)16-5-7-18(26-3)19(10-16)27-4/h5-8,10,14-15H,9,11-13H2,1-4H3/t14-,15+
InChIKeyJLVHZKIWHQEJBQ-GASCZTMLSA-N
MW401.53 g/mol
LogP3.76
Rot. Bonds6

About 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone

2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone (PubChem CID 7435499) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
PubChem CID7435499
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
SMILESCOc1ccc(-c2ccc(SCC(=O)N3C[C@H](C)C[C@H](C)C3)nn2)cc1OC
InChIInChI=1S/C21H27N3O3S/c1-14-9-15(2)12-24(11-14)21(25)13-28-20-8-6-17(22-23-20)16-5-7-18(26-3)19(10-16)27-4/h5-8,10,14-15H,9,11-13H2,1-4H3/t14-,15+
InChIKeyJLVHZKIWHQEJBQ-GASCZTMLSA-N
XLogP3.76
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.76
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,5S)-3,5-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone (CID 7435499) is 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone is COc1ccc(-c2ccc(SCC(=O)N3C[C@H](C)C[C@H](C)C3)nn2)cc1OC.
What is the InChIKey of 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone?
The InChIKey is JLVHZKIWHQEJBQ-GASCZTMLSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-14-9-15(2)12-24(11-14)21(25)13-28-20-8-6-17(22-23-20)16-5-7-18(26-3)19(10-16)27-4/h5-8,10,14-15H,9,11-13H2,1-4H3/t14-,15+.
What are the key properties of 2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone?
2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanyl-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone has a molecular weight of 401.53 g/mol, XLogP of 3.76, 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,5S)-3,5-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 7435499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).