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

C17H21N3O2S — CID 110672465

IUPAC3-[4-(phenylsulfanylmethyl)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(C(=O)N2CCC(CSc3ccccc3)CC2)=NN1
InChIInChI=1S/C17H21N3O2S/c21-16-7-6-15(18-19-16)17(22)20-10-8-13(9-11-20)12-23-14-4-2-1-3-5-14/h1-5,13H,6-12H2,(H,19,21)
InChIKeyQHHDYXXDVURBNU-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.28
Rot. Bonds4

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

3-[4-(phenylsulfanylmethyl)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 110672465) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-[4-(phenylsulfanylmethyl)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(phenylsulfanylmethyl)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID110672465
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name3-[4-(phenylsulfanylmethyl)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(C(=O)N2CCC(CSc3ccccc3)CC2)=NN1
InChIInChI=1S/C17H21N3O2S/c21-16-7-6-15(18-19-16)17(22)20-10-8-13(9-11-20)12-23-14-4-2-1-3-5-14/h1-5,13H,6-12H2,(H,19,21)
InChIKeyQHHDYXXDVURBNU-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(phenylsulfanylmethyl)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-(phenylsulfanylmethyl)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one (CID 110672465) is 3-[4-(phenylsulfanylmethyl)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-(phenylsulfanylmethyl)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-(phenylsulfanylmethyl)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one is O=C1CCC(C(=O)N2CCC(CSc3ccccc3)CC2)=NN1.
What is the InChIKey of 3-[4-(phenylsulfanylmethyl)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is QHHDYXXDVURBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c21-16-7-6-15(18-19-16)17(22)20-10-8-13(9-11-20)12-23-14-4-2-1-3-5-14/h1-5,13H,6-12H2,(H,19,21).
What are the key properties of 3-[4-(phenylsulfanylmethyl)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[4-(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-[4-(phenylsulfanylmethyl)piperidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 110672465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).