4-methyl-2-(4-oxo-4-piperidin-1-ylbutyl)-[1]benzothiolo[2,3-d]pyridazin-1-one

C20H23N3O2S — CID 22514240

IUPAC4-methyl-2-(4-oxo-4-piperidin-1-ylbutyl)-[1]benzothiolo[2,3-d]pyridazin-1-one
SMILESCc1nn(CCCC(=O)N2CCCCC2)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C20H23N3O2S/c1-14-19-18(15-8-3-4-9-16(15)26-19)20(25)23(21-14)13-7-10-17(24)22-11-5-2-6-12-22/h3-4,8-9H,2,5-7,10-13H2,1H3
InChIKeyDIYNHLWTKXAMOO-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.71
Rot. Bonds4

About 4-methyl-2-(4-oxo-4-piperidin-1-ylbutyl)-[1]benzothiolo[2,3-d]pyridazin-1-one

4-methyl-2-(4-oxo-4-piperidin-1-ylbutyl)-[1]benzothiolo[2,3-d]pyridazin-1-one (PubChem CID 22514240) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 4-methyl-2-(4-oxo-4-piperidin-1-ylbutyl)-[1]benzothiolo[2,3-d]pyridazin-1-one.

Molecular Properties

Compound Name4-methyl-2-(4-oxo-4-piperidin-1-ylbutyl)-[1]benzothiolo[2,3-d]pyridazin-1-one
PubChem CID22514240
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name4-methyl-2-(4-oxo-4-piperidin-1-ylbutyl)-[1]benzothiolo[2,3-d]pyridazin-1-one
SMILESCc1nn(CCCC(=O)N2CCCCC2)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C20H23N3O2S/c1-14-19-18(15-8-3-4-9-16(15)26-19)20(25)23(21-14)13-7-10-17(24)22-11-5-2-6-12-22/h3-4,8-9H,2,5-7,10-13H2,1H3
InChIKeyDIYNHLWTKXAMOO-UHFFFAOYSA-N
XLogP3.71
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-oxo-4-piperidin-1-ylbutyl)-[1]benzothiolo[2,3-d]pyridazin-1-one?
The IUPAC name of 4-methyl-2-(4-oxo-4-piperidin-1-ylbutyl)-[1]benzothiolo[2,3-d]pyridazin-1-one (CID 22514240) is 4-methyl-2-(4-oxo-4-piperidin-1-ylbutyl)-[1]benzothiolo[2,3-d]pyridazin-1-one.
What is the SMILES notation for 4-methyl-2-(4-oxo-4-piperidin-1-ylbutyl)-[1]benzothiolo[2,3-d]pyridazin-1-one?
The canonical SMILES for 4-methyl-2-(4-oxo-4-piperidin-1-ylbutyl)-[1]benzothiolo[2,3-d]pyridazin-1-one is Cc1nn(CCCC(=O)N2CCCCC2)c(=O)c2c1sc1ccccc12.
What is the InChIKey of 4-methyl-2-(4-oxo-4-piperidin-1-ylbutyl)-[1]benzothiolo[2,3-d]pyridazin-1-one?
The InChIKey is DIYNHLWTKXAMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-14-19-18(15-8-3-4-9-16(15)26-19)20(25)23(21-14)13-7-10-17(24)22-11-5-2-6-12-22/h3-4,8-9H,2,5-7,10-13H2,1H3.
What are the key properties of 4-methyl-2-(4-oxo-4-piperidin-1-ylbutyl)-[1]benzothiolo[2,3-d]pyridazin-1-one?
4-methyl-2-(4-oxo-4-piperidin-1-ylbutyl)-[1]benzothiolo[2,3-d]pyridazin-1-one has a molecular weight of 369.49 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-oxo-4-piperidin-1-ylbutyl)-[1]benzothiolo[2,3-d]pyridazin-1-one is sourced from PubChem (CID 22514240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).