3-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]-1H-pyridazin-6-one

C14H17N3O3S2 — CID 20923022

IUPAC3-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]-1H-pyridazin-6-one
SMILESCC1CCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)CC1
InChIInChI=1S/C14H17N3O3S2/c1-10-6-8-17(9-7-10)22(19,20)14-5-3-12(21-14)11-2-4-13(18)16-15-11/h2-5,10H,6-9H2,1H3,(H,16,18)
InChIKeyOCFZOYJEJXQUBS-UHFFFAOYSA-N
MW339.44 g/mol
LogP1.92
Rot. Bonds3

About 3-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]-1H-pyridazin-6-one

3-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]-1H-pyridazin-6-one (PubChem CID 20923022) has the molecular formula C14H17N3O3S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]-1H-pyridazin-6-one
PubChem CID20923022
Molecular FormulaC14H17N3O3S2
Molecular Weight339.44 g/mol
Exact Mass339.07
IUPAC Name3-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]-1H-pyridazin-6-one
SMILESCC1CCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)CC1
InChIInChI=1S/C14H17N3O3S2/c1-10-6-8-17(9-7-10)22(19,20)14-5-3-12(21-14)11-2-4-13(18)16-15-11/h2-5,10H,6-9H2,1H3,(H,16,18)
InChIKeyOCFZOYJEJXQUBS-UHFFFAOYSA-N
XLogP1.92
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The IUPAC name of 3-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]-1H-pyridazin-6-one (CID 20923022) is 3-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]-1H-pyridazin-6-one is CC1CCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)CC1.
What is the InChIKey of 3-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The InChIKey is OCFZOYJEJXQUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S2/c1-10-6-8-17(9-7-10)22(19,20)14-5-3-12(21-14)11-2-4-13(18)16-15-11/h2-5,10H,6-9H2,1H3,(H,16,18).
What are the key properties of 3-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
3-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]-1H-pyridazin-6-one has a molecular weight of 339.44 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 20923022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).