1-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone

C16H19N3O2S — CID 100643060

IUPAC1-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone
SMILESCc1ccc(O[C@H]2CCCN(C(=O)Cc3ccsc3)C2)nn1
InChIInChI=1S/C16H19N3O2S/c1-12-4-5-15(18-17-12)21-14-3-2-7-19(10-14)16(20)9-13-6-8-22-11-13/h4-6,8,11,14H,2-3,7,9-10H2,1H3/t14-/m0/s1
InChIKeyKYBKNEPGBFKTKN-AWEZNQCLSA-N
MW317.41 g/mol
LogP2.46
Rot. Bonds4

About 1-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone

1-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 100643060) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone
PubChem CID100643060
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name1-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone
SMILESCc1ccc(O[C@H]2CCCN(C(=O)Cc3ccsc3)C2)nn1
InChIInChI=1S/C16H19N3O2S/c1-12-4-5-15(18-17-12)21-14-3-2-7-19(10-14)16(20)9-13-6-8-22-11-13/h4-6,8,11,14H,2-3,7,9-10H2,1H3/t14-/m0/s1
InChIKeyKYBKNEPGBFKTKN-AWEZNQCLSA-N
XLogP2.46
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone with MolForge

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Related Compounds

1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone
CID 122257996
2-chloro-1-[3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]ethanone
CID 110208245
3-chloro-1-[3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]propan-1-one
CID 110208246
1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone
CID 122268217
(4-methylpiperazin-1-yl)-[(3R)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]methanone
CID 100643728
1-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]piperidin-1-yl]-2-thiophen-3-ylethanone
CID 91653914
3-[1-(2-thiophen-3-ylacetyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 91628045
1-[(3S)-3-hydroxypiperidin-1-yl]-2-thiophen-3-ylethanone
CID 71649381
(3R)-1-(2-thiophen-3-ylacetyl)piperidine-3-carboxamide
CID 94164984
[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-morpholin-4-ylmethanone
CID 100643748
[3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 91627736
5,6-dimethyl-3-[2-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-oxoethyl]pyrimidin-4-one
CID 100642595

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone (CID 100643060) is 1-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone is Cc1ccc(O[C@H]2CCCN(C(=O)Cc3ccsc3)C2)nn1.
What is the InChIKey of 1-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is KYBKNEPGBFKTKN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-12-4-5-15(18-17-12)21-14-3-2-7-19(10-14)16(20)9-13-6-8-22-11-13/h4-6,8,11,14H,2-3,7,9-10H2,1H3/t14-/m0/s1.
What are the key properties of 1-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone?
1-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 317.41 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 100643060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).