6-(4-fluorophenyl)-2-[[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]methyl]pyridazin-3-one

C22H22FN3O2S — CID 16670628

IUPAC6-(4-fluorophenyl)-2-[[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]methyl]pyridazin-3-one
SMILESO=C(Cc1cccs1)N1CCC(Cn2nc(-c3ccc(F)cc3)ccc2=O)CC1
InChIInChI=1S/C22H22FN3O2S/c23-18-5-3-17(4-6-18)20-7-8-21(27)26(24-20)15-16-9-11-25(12-10-16)22(28)14-19-2-1-13-29-19/h1-8,13,16H,9-12,14-15H2
InChIKeyLUWJQHUTFBZVQI-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.59
Rot. Bonds5

About 6-(4-fluorophenyl)-2-[[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]methyl]pyridazin-3-one

6-(4-fluorophenyl)-2-[[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]methyl]pyridazin-3-one (PubChem CID 16670628) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-[[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2-[[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]methyl]pyridazin-3-one
PubChem CID16670628
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name6-(4-fluorophenyl)-2-[[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]methyl]pyridazin-3-one
SMILESO=C(Cc1cccs1)N1CCC(Cn2nc(-c3ccc(F)cc3)ccc2=O)CC1
InChIInChI=1S/C22H22FN3O2S/c23-18-5-3-17(4-6-18)20-7-8-21(27)26(24-20)15-16-9-11-25(12-10-16)22(28)14-19-2-1-13-29-19/h1-8,13,16H,9-12,14-15H2
InChIKeyLUWJQHUTFBZVQI-UHFFFAOYSA-N
XLogP3.59
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-2-[[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-(4-fluorophenyl)-2-[[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]methyl]pyridazin-3-one (CID 16670628) is 6-(4-fluorophenyl)-2-[[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-(4-fluorophenyl)-2-[[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-(4-fluorophenyl)-2-[[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]methyl]pyridazin-3-one is O=C(Cc1cccs1)N1CCC(Cn2nc(-c3ccc(F)cc3)ccc2=O)CC1.
What is the InChIKey of 6-(4-fluorophenyl)-2-[[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]methyl]pyridazin-3-one?
The InChIKey is LUWJQHUTFBZVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c23-18-5-3-17(4-6-18)20-7-8-21(27)26(24-20)15-16-9-11-25(12-10-16)22(28)14-19-2-1-13-29-19/h1-8,13,16H,9-12,14-15H2.
What are the key properties of 6-(4-fluorophenyl)-2-[[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]methyl]pyridazin-3-one?
6-(4-fluorophenyl)-2-[[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]methyl]pyridazin-3-one has a molecular weight of 411.50 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2-[[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 16670628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).