2-[[1-(2-benzylsulfanylacetyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one

C25H27N3O2S — CID 126852418

IUPAC2-[[1-(2-benzylsulfanylacetyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one
SMILESO=C(CSCc1ccccc1)N1CCC(Cn2nc(-c3ccccc3)ccc2=O)CC1
InChIInChI=1S/C25H27N3O2S/c29-24-12-11-23(22-9-5-2-6-10-22)26-28(24)17-20-13-15-27(16-14-20)25(30)19-31-18-21-7-3-1-4-8-21/h1-12,20H,13-19H2
InChIKeyVPSFSCFTQLJGSC-UHFFFAOYSA-N
MW433.58 g/mol
LogP4.08
Rot. Bonds7

About 2-[[1-(2-benzylsulfanylacetyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one

2-[[1-(2-benzylsulfanylacetyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one (PubChem CID 126852418) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is 2-[[1-(2-benzylsulfanylacetyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(2-benzylsulfanylacetyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one
PubChem CID126852418
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC Name2-[[1-(2-benzylsulfanylacetyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one
SMILESO=C(CSCc1ccccc1)N1CCC(Cn2nc(-c3ccccc3)ccc2=O)CC1
InChIInChI=1S/C25H27N3O2S/c29-24-12-11-23(22-9-5-2-6-10-22)26-28(24)17-20-13-15-27(16-14-20)25(30)19-31-18-21-7-3-1-4-8-21/h1-12,20H,13-19H2
InChIKeyVPSFSCFTQLJGSC-UHFFFAOYSA-N
XLogP4.08
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]methyl]-6-phenylpyridazin-3-one
CID 126854681
2-[[1-(2-fluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one
CID 126852409
6-phenyl-2-(piperidin-4-ylmethyl)pyridazin-3-one
CID 66510167
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-ethylphenyl)pyridazin-3-one
CID 121051013
2-[(1-acetylpiperidin-4-yl)methyl]-6-(4-fluorophenyl)pyridazin-3-one
CID 46958873
2-benzylsulfanyl-1-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]ethanone
CID 71800682
2-(2-oxo-2-pyrrolidin-1-ylethyl)-6-phenylpyridazin-3-one
CID 7659647
2-[2-(azepan-1-yl)-2-oxoethyl]-6-phenylpyridazin-3-one
CID 7659649
2-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-6-(4-fluorophenyl)pyridazin-3-one
CID 95797494
2-[[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126863399
2-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6-(4-methoxyphenyl)pyridazin-3-one
CID 16885034
2-benzylsulfanyl-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99986511

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-benzylsulfanylacetyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one?
The IUPAC name of 2-[[1-(2-benzylsulfanylacetyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one (CID 126852418) is 2-[[1-(2-benzylsulfanylacetyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one.
What is the SMILES notation for 2-[[1-(2-benzylsulfanylacetyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one?
The canonical SMILES for 2-[[1-(2-benzylsulfanylacetyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one is O=C(CSCc1ccccc1)N1CCC(Cn2nc(-c3ccccc3)ccc2=O)CC1.
What is the InChIKey of 2-[[1-(2-benzylsulfanylacetyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one?
The InChIKey is VPSFSCFTQLJGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S/c29-24-12-11-23(22-9-5-2-6-10-22)26-28(24)17-20-13-15-27(16-14-20)25(30)19-31-18-21-7-3-1-4-8-21/h1-12,20H,13-19H2.
What are the key properties of 2-[[1-(2-benzylsulfanylacetyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one?
2-[[1-(2-benzylsulfanylacetyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one has a molecular weight of 433.58 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-benzylsulfanylacetyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one is sourced from PubChem (CID 126852418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).