2-[[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one

C19H25N3O2S — CID 16675865

IUPAC2-[[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
SMILESCC(C)(C)C(=O)N1CCC[C@@H](Cn2nc(-c3cccs3)ccc2=O)C1
InChIInChI=1S/C19H25N3O2S/c1-19(2,3)18(24)21-10-4-6-14(12-21)13-22-17(23)9-8-15(20-22)16-7-5-11-25-16/h5,7-9,11,14H,4,6,10,12-13H2,1-3H3/t14-/m1/s1
InChIKeyXGHTYOQQERLAFY-CQSZACIVSA-N
MW359.50 g/mol
LogP3.26
Rot. Bonds3

About 2-[[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one

2-[[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one (PubChem CID 16675865) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is 2-[[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
PubChem CID16675865
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name2-[[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
SMILESCC(C)(C)C(=O)N1CCC[C@@H](Cn2nc(-c3cccs3)ccc2=O)C1
InChIInChI=1S/C19H25N3O2S/c1-19(2,3)18(24)21-10-4-6-14(12-21)13-22-17(23)9-8-15(20-22)16-7-5-11-25-16/h5,7-9,11,14H,4,6,10,12-13H2,1-3H3/t14-/m1/s1
InChIKeyXGHTYOQQERLAFY-CQSZACIVSA-N
XLogP3.26
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
The IUPAC name of 2-[[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one (CID 16675865) is 2-[[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one.
What is the SMILES notation for 2-[[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
The canonical SMILES for 2-[[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one is CC(C)(C)C(=O)N1CCC[C@@H](Cn2nc(-c3cccs3)ccc2=O)C1.
What is the InChIKey of 2-[[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
The InChIKey is XGHTYOQQERLAFY-CQSZACIVSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-19(2,3)18(24)21-10-4-6-14(12-21)13-22-17(23)9-8-15(20-22)16-7-5-11-25-16/h5,7-9,11,14H,4,6,10,12-13H2,1-3H3/t14-/m1/s1.
What are the key properties of 2-[[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
2-[[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one has a molecular weight of 359.50 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one is sourced from PubChem (CID 16675865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).