2-[[4-hydroxy-1-(3-phenylbutyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one

C24H29N3O2S — CID 110221176

IUPAC2-[[4-hydroxy-1-(3-phenylbutyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
SMILESCC(CCN1CCC(O)(Cn2nc(-c3cccs3)ccc2=O)CC1)c1ccccc1
InChIInChI=1S/C24H29N3O2S/c1-19(20-6-3-2-4-7-20)11-14-26-15-12-24(29,13-16-26)18-27-23(28)10-9-21(25-27)22-8-5-17-30-22/h2-10,17,19,29H,11-16,18H2,1H3
InChIKeyDQJVLESGIUMPSR-UHFFFAOYSA-N
MW423.58 g/mol
LogP3.99
Rot. Bonds7

About 2-[[4-hydroxy-1-(3-phenylbutyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one

2-[[4-hydroxy-1-(3-phenylbutyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one (PubChem CID 110221176) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 2-[[4-hydroxy-1-(3-phenylbutyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[[4-hydroxy-1-(3-phenylbutyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
PubChem CID110221176
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name2-[[4-hydroxy-1-(3-phenylbutyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one
SMILESCC(CCN1CCC(O)(Cn2nc(-c3cccs3)ccc2=O)CC1)c1ccccc1
InChIInChI=1S/C24H29N3O2S/c1-19(20-6-3-2-4-7-20)11-14-26-15-12-24(29,13-16-26)18-27-23(28)10-9-21(25-27)22-8-5-17-30-22/h2-10,17,19,29H,11-16,18H2,1H3
InChIKeyDQJVLESGIUMPSR-UHFFFAOYSA-N
XLogP3.99
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-hydroxy-1-(3-phenylbutyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-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 2-[[4-hydroxy-1-(3-phenylbutyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
The IUPAC name of 2-[[4-hydroxy-1-(3-phenylbutyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one (CID 110221176) is 2-[[4-hydroxy-1-(3-phenylbutyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one.
What is the SMILES notation for 2-[[4-hydroxy-1-(3-phenylbutyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
The canonical SMILES for 2-[[4-hydroxy-1-(3-phenylbutyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one is CC(CCN1CCC(O)(Cn2nc(-c3cccs3)ccc2=O)CC1)c1ccccc1.
What is the InChIKey of 2-[[4-hydroxy-1-(3-phenylbutyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
The InChIKey is DQJVLESGIUMPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-19(20-6-3-2-4-7-20)11-14-26-15-12-24(29,13-16-26)18-27-23(28)10-9-21(25-27)22-8-5-17-30-22/h2-10,17,19,29H,11-16,18H2,1H3.
What are the key properties of 2-[[4-hydroxy-1-(3-phenylbutyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one?
2-[[4-hydroxy-1-(3-phenylbutyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one has a molecular weight of 423.58 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-1-(3-phenylbutyl)piperidin-4-yl]methyl]-6-thiophen-2-ylpyridazin-3-one is sourced from PubChem (CID 110221176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).