2-[[(3S)-1-butanoylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one

C18H23N3O2S — CID 46959195

IUPAC2-[[(3S)-1-butanoylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
SMILESCCCC(=O)N1CCC[C@H](Cn2nc(-c3cccs3)ccc2=O)C1
InChIInChI=1S/C18H23N3O2S/c1-2-5-17(22)20-10-3-6-14(12-20)13-21-18(23)9-8-15(19-21)16-7-4-11-24-16/h4,7-9,11,14H,2-3,5-6,10,12-13H2,1H3/t14-/m0/s1
InChIKeyFDOFVPSYKGLKHM-AWEZNQCLSA-N
MW345.47 g/mol
LogP3.01
Rot. Bonds5

About 2-[[(3S)-1-butanoylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one

2-[[(3S)-1-butanoylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one (PubChem CID 46959195) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-[[(3S)-1-butanoylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[[(3S)-1-butanoylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
PubChem CID46959195
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name2-[[(3S)-1-butanoylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
SMILESCCCC(=O)N1CCC[C@H](Cn2nc(-c3cccs3)ccc2=O)C1
InChIInChI=1S/C18H23N3O2S/c1-2-5-17(22)20-10-3-6-14(12-20)13-21-18(23)9-8-15(19-21)16-7-4-11-24-16/h4,7-9,11,14H,2-3,5-6,10,12-13H2,1H3/t14-/m0/s1
InChIKeyFDOFVPSYKGLKHM-AWEZNQCLSA-N
XLogP3.01
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[(3S)-1-butanoylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one with MolForge

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Related Compounds

2-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
CID 95791832
6-thiophen-2-yl-2-[[(3S)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]methyl]pyridazin-3-one
CID 16672134
2-[[1-(4-methoxycyclohexanecarbonyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
CID 16669529
2-[[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
CID 16671160
2-[[1-(isoquinoline-1-carbonyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
CID 16670984
2-[(3S)-1-(3-indazol-1-ylpropanoyl)piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one
CID 95797607
(3S)-3-[2-oxo-2-[(3S)-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)piperidin-1-yl]ethyl]-2,3-dihydroisoindol-1-one
CID 95797609
(3S)-3-[2-oxo-2-[(3R)-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)piperidin-1-yl]ethyl]-2,3-dihydroisoindol-1-one
CID 95797611
2-[(3S)-1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one
CID 95797616
2-[1-(1H-pyrazole-5-carbonyl)piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one
CID 110214063
2-(2-piperidin-1-ylethyl)-6-thiophen-2-ylpyridazin-3-one
CID 7659593
methyl 2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetate
CID 51043067

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-butanoylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
The IUPAC name of 2-[[(3S)-1-butanoylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one (CID 46959195) is 2-[[(3S)-1-butanoylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one.
What is the SMILES notation for 2-[[(3S)-1-butanoylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
The canonical SMILES for 2-[[(3S)-1-butanoylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one is CCCC(=O)N1CCC[C@H](Cn2nc(-c3cccs3)ccc2=O)C1.
What is the InChIKey of 2-[[(3S)-1-butanoylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
The InChIKey is FDOFVPSYKGLKHM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-2-5-17(22)20-10-3-6-14(12-20)13-21-18(23)9-8-15(19-21)16-7-4-11-24-16/h4,7-9,11,14H,2-3,5-6,10,12-13H2,1H3/t14-/m0/s1.
What are the key properties of 2-[[(3S)-1-butanoylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
2-[[(3S)-1-butanoylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one has a molecular weight of 345.47 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-butanoylpiperidin-3-yl]methyl]-6-thiophen-2-ylpyridazin-3-one is sourced from PubChem (CID 46959195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).