5-(4-methylpiperazin-1-yl)-2-(2-methyl-3-sulfanylpropyl)pyridazin-3-one

C13H22N4OS — CID 114398963

IUPAC5-(4-methylpiperazin-1-yl)-2-(2-methyl-3-sulfanylpropyl)pyridazin-3-one
SMILESCC(CS)Cn1ncc(N2CCN(C)CC2)cc1=O
InChIInChI=1S/C13H22N4OS/c1-11(10-19)9-17-13(18)7-12(8-14-17)16-5-3-15(2)4-6-16/h7-8,11,19H,3-6,9-10H2,1-2H3
InChIKeyCQXSHYJHPQXBPV-UHFFFAOYSA-N
MW282.41 g/mol
LogP0.56
Rot. Bonds4

About 5-(4-methylpiperazin-1-yl)-2-(2-methyl-3-sulfanylpropyl)pyridazin-3-one

5-(4-methylpiperazin-1-yl)-2-(2-methyl-3-sulfanylpropyl)pyridazin-3-one (PubChem CID 114398963) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 5-(4-methylpiperazin-1-yl)-2-(2-methyl-3-sulfanylpropyl)pyridazin-3-one.

Molecular Properties

Compound Name5-(4-methylpiperazin-1-yl)-2-(2-methyl-3-sulfanylpropyl)pyridazin-3-one
PubChem CID114398963
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name5-(4-methylpiperazin-1-yl)-2-(2-methyl-3-sulfanylpropyl)pyridazin-3-one
SMILESCC(CS)Cn1ncc(N2CCN(C)CC2)cc1=O
InChIInChI=1S/C13H22N4OS/c1-11(10-19)9-17-13(18)7-12(8-14-17)16-5-3-15(2)4-6-16/h7-8,11,19H,3-6,9-10H2,1-2H3
InChIKeyCQXSHYJHPQXBPV-UHFFFAOYSA-N
XLogP0.56
TPSA41.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxy-2-methylpropyl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 114396453
2-(2-methyl-3-sulfanylpropyl)-5-morpholin-4-ylpyridazin-3-one
CID 114398865
2-(2-hydroxyethyl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 114396424
2-(4-chlorobutyl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 114394284
2-[2-(methylamino)pentyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 114394736
4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]butanenitrile
CID 114395673
2-[2-methyl-3-(propan-2-ylamino)propyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 114396791
5-(4-methylpiperazin-1-yl)-2-(5-oxohexyl)pyridazin-3-one
CID 114396148
2-[2-methyl-3-(propan-2-ylamino)propyl]-5-piperidin-1-ylpyridazin-3-one
CID 114396804
2-(3-hydroxy-2-methylpropyl)-5-(4-methylpiperidin-1-yl)pyridazin-3-one
CID 114396617
5-[ethyl(methyl)amino]-2-(2-methyl-3-sulfanylpropyl)pyridazin-3-one
CID 114399054
2-[2-(methylamino)propyl]-5-piperidin-1-ylpyridazin-3-one
CID 114394668

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpiperazin-1-yl)-2-(2-methyl-3-sulfanylpropyl)pyridazin-3-one?
The IUPAC name of 5-(4-methylpiperazin-1-yl)-2-(2-methyl-3-sulfanylpropyl)pyridazin-3-one (CID 114398963) is 5-(4-methylpiperazin-1-yl)-2-(2-methyl-3-sulfanylpropyl)pyridazin-3-one.
What is the SMILES notation for 5-(4-methylpiperazin-1-yl)-2-(2-methyl-3-sulfanylpropyl)pyridazin-3-one?
The canonical SMILES for 5-(4-methylpiperazin-1-yl)-2-(2-methyl-3-sulfanylpropyl)pyridazin-3-one is CC(CS)Cn1ncc(N2CCN(C)CC2)cc1=O.
What is the InChIKey of 5-(4-methylpiperazin-1-yl)-2-(2-methyl-3-sulfanylpropyl)pyridazin-3-one?
The InChIKey is CQXSHYJHPQXBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-11(10-19)9-17-13(18)7-12(8-14-17)16-5-3-15(2)4-6-16/h7-8,11,19H,3-6,9-10H2,1-2H3.
What are the key properties of 5-(4-methylpiperazin-1-yl)-2-(2-methyl-3-sulfanylpropyl)pyridazin-3-one?
5-(4-methylpiperazin-1-yl)-2-(2-methyl-3-sulfanylpropyl)pyridazin-3-one has a molecular weight of 282.41 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpiperazin-1-yl)-2-(2-methyl-3-sulfanylpropyl)pyridazin-3-one is sourced from PubChem (CID 114398963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).