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

C19H21N3O2S — CID 3238280

IUPAC4-methyl-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one
SMILESCc1nn(C(C)C(=O)N2CCCCC2)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C19H21N3O2S/c1-12-17-16(14-8-4-5-9-15(14)25-17)19(24)22(20-12)13(2)18(23)21-10-6-3-7-11-21/h4-5,8-9,13H,3,6-7,10-11H2,1-2H3
InChIKeyDOTOMXRXJJNUOG-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.49
Rot. Bonds2

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

4-methyl-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one (PubChem CID 3238280) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 4-methyl-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one.

Molecular Properties

Compound Name4-methyl-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one
PubChem CID3238280
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name4-methyl-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one
SMILESCc1nn(C(C)C(=O)N2CCCCC2)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C19H21N3O2S/c1-12-17-16(14-8-4-5-9-15(14)25-17)19(24)22(20-12)13(2)18(23)21-10-6-3-7-11-21/h4-5,8-9,13H,3,6-7,10-11H2,1-2H3
InChIKeyDOTOMXRXJJNUOG-UHFFFAOYSA-N
XLogP3.49
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-methyl-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one with MolForge

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Related Compounds

2-(4-Methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoic acid
CID 3242118
1-(Benzothiophen-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 6481408
(6S)-1,6-dibenzyl-4-(5-methyl-1-benzothiophene-2-carbonyl)piperazin-2-one
CID 122600535
ethyl 4-[(4-methyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl)acetyl]piperazine-1-carboxylate
CID 3241223
ethyl 4-[4-(4-methyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl)butanoyl]piperazine-1-carboxylate
CID 3242587
2-(4-methyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl)-N-(2-phenylethyl)acetamide
CID 16016948
N-(3-bromobenzyl)-2-(4-methyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl)acetamide
CID 16016958
N-(4-methylbenzyl)-2-(4-methyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl)propanamide
CID 16016989
2-(4-Methyl-1-oxo[1]benzothieno[2,3-D]pyridazin-2(1H)-YL)-N-{2-[4-(methylsulfanyl)phenyl]ethyl}propanamide
CID 16017016
N-cyclohexyl-2-(4-methyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl)propanamide
CID 16017018
2-(4-methyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl)-N-(2-phenylethyl)butanamide
CID 16017073
N-cyclohexyl-2-(4-methyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl)butanamide
CID 16017103

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one?
The IUPAC name of 4-methyl-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one (CID 3238280) is 4-methyl-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one.
What is the SMILES notation for 4-methyl-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one?
The canonical SMILES for 4-methyl-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one is Cc1nn(C(C)C(=O)N2CCCCC2)c(=O)c2c1sc1ccccc12.
What is the InChIKey of 4-methyl-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one?
The InChIKey is DOTOMXRXJJNUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-12-17-16(14-8-4-5-9-15(14)25-17)19(24)22(20-12)13(2)18(23)21-10-6-3-7-11-21/h4-5,8-9,13H,3,6-7,10-11H2,1-2H3.
What are the key properties of 4-methyl-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one?
4-methyl-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one has a molecular weight of 355.46 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one is sourced from PubChem (CID 3238280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).