3-[3-(phenylsulfanylmethyl)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one

C17H21N3O2S — CID 110672432

IUPAC3-[3-(phenylsulfanylmethyl)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(C(=O)N2CCCC(CSc3ccccc3)C2)=NN1
InChIInChI=1S/C17H21N3O2S/c21-16-9-8-15(18-19-16)17(22)20-10-4-5-13(11-20)12-23-14-6-2-1-3-7-14/h1-3,6-7,13H,4-5,8-12H2,(H,19,21)
InChIKeyXYDYLIXUGKPTFA-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.28
Rot. Bonds4

About 3-[3-(phenylsulfanylmethyl)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one

3-[3-(phenylsulfanylmethyl)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 110672432) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-[3-(phenylsulfanylmethyl)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-(phenylsulfanylmethyl)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID110672432
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name3-[3-(phenylsulfanylmethyl)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(C(=O)N2CCCC(CSc3ccccc3)C2)=NN1
InChIInChI=1S/C17H21N3O2S/c21-16-9-8-15(18-19-16)17(22)20-10-4-5-13(11-20)12-23-14-6-2-1-3-7-14/h1-3,6-7,13H,4-5,8-12H2,(H,19,21)
InChIKeyXYDYLIXUGKPTFA-UHFFFAOYSA-N
XLogP2.28
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(phenylsulfanylmethyl)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[3-(phenylsulfanylmethyl)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one (CID 110672432) is 3-[3-(phenylsulfanylmethyl)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-(phenylsulfanylmethyl)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-(phenylsulfanylmethyl)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one is O=C1CCC(C(=O)N2CCCC(CSc3ccccc3)C2)=NN1.
What is the InChIKey of 3-[3-(phenylsulfanylmethyl)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is XYDYLIXUGKPTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c21-16-9-8-15(18-19-16)17(22)20-10-4-5-13(11-20)12-23-14-6-2-1-3-7-14/h1-3,6-7,13H,4-5,8-12H2,(H,19,21).
What are the key properties of 3-[3-(phenylsulfanylmethyl)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[3-(phenylsulfanylmethyl)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 331.44 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(phenylsulfanylmethyl)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 110672432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).