6-phenyl-2-[[1-(3-phenylsulfanylpropanoyl)piperidin-4-yl]methyl]pyridazin-3-one

C25H27N3O2S — CID 126854680

IUPAC6-phenyl-2-[[1-(3-phenylsulfanylpropanoyl)piperidin-4-yl]methyl]pyridazin-3-one
SMILESO=C(CCSc1ccccc1)N1CCC(Cn2nc(-c3ccccc3)ccc2=O)CC1
InChIInChI=1S/C25H27N3O2S/c29-24(15-18-31-22-9-5-2-6-10-22)27-16-13-20(14-17-27)19-28-25(30)12-11-23(26-28)21-7-3-1-4-8-21/h1-12,20H,13-19H2
InChIKeyTWBLEILGJKIBLR-UHFFFAOYSA-N
MW433.58 g/mol
LogP4.33
Rot. Bonds7

About 6-phenyl-2-[[1-(3-phenylsulfanylpropanoyl)piperidin-4-yl]methyl]pyridazin-3-one

6-phenyl-2-[[1-(3-phenylsulfanylpropanoyl)piperidin-4-yl]methyl]pyridazin-3-one (PubChem CID 126854680) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is 6-phenyl-2-[[1-(3-phenylsulfanylpropanoyl)piperidin-4-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-phenyl-2-[[1-(3-phenylsulfanylpropanoyl)piperidin-4-yl]methyl]pyridazin-3-one
PubChem CID126854680
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC Name6-phenyl-2-[[1-(3-phenylsulfanylpropanoyl)piperidin-4-yl]methyl]pyridazin-3-one
SMILESO=C(CCSc1ccccc1)N1CCC(Cn2nc(-c3ccccc3)ccc2=O)CC1
InChIInChI=1S/C25H27N3O2S/c29-24(15-18-31-22-9-5-2-6-10-22)27-16-13-20(14-17-27)19-28-25(30)12-11-23(26-28)21-7-3-1-4-8-21/h1-12,20H,13-19H2
InChIKeyTWBLEILGJKIBLR-UHFFFAOYSA-N
XLogP4.33
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 ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-phenyl-2-[[1-(3-phenylsulfanylpropanoyl)piperidin-4-yl]methyl]pyridazin-3-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 6-phenyl-2-[[1-(3-phenylsulfanylpropanoyl)piperidin-4-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-phenyl-2-[[1-(3-phenylsulfanylpropanoyl)piperidin-4-yl]methyl]pyridazin-3-one (CID 126854680) is 6-phenyl-2-[[1-(3-phenylsulfanylpropanoyl)piperidin-4-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-phenyl-2-[[1-(3-phenylsulfanylpropanoyl)piperidin-4-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-phenyl-2-[[1-(3-phenylsulfanylpropanoyl)piperidin-4-yl]methyl]pyridazin-3-one is O=C(CCSc1ccccc1)N1CCC(Cn2nc(-c3ccccc3)ccc2=O)CC1.
What is the InChIKey of 6-phenyl-2-[[1-(3-phenylsulfanylpropanoyl)piperidin-4-yl]methyl]pyridazin-3-one?
The InChIKey is TWBLEILGJKIBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S/c29-24(15-18-31-22-9-5-2-6-10-22)27-16-13-20(14-17-27)19-28-25(30)12-11-23(26-28)21-7-3-1-4-8-21/h1-12,20H,13-19H2.
What are the key properties of 6-phenyl-2-[[1-(3-phenylsulfanylpropanoyl)piperidin-4-yl]methyl]pyridazin-3-one?
6-phenyl-2-[[1-(3-phenylsulfanylpropanoyl)piperidin-4-yl]methyl]pyridazin-3-one has a molecular weight of 433.58 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2-[[1-(3-phenylsulfanylpropanoyl)piperidin-4-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126854680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).