2-methyl-5-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]pyridazin-3-one

C13H20N4O2S — CID 91772372

IUPAC2-methyl-5-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]pyridazin-3-one
SMILESCSCCC(=O)N1CCN(c2cnn(C)c(=O)c2)CC1
InChIInChI=1S/C13H20N4O2S/c1-15-13(19)9-11(10-14-15)16-4-6-17(7-5-16)12(18)3-8-20-2/h9-10H,3-8H2,1-2H3
InChIKeyLYIFSWVTWOPXGE-UHFFFAOYSA-N
MW296.40 g/mol
LogP0.18
Rot. Bonds4

About 2-methyl-5-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]pyridazin-3-one

2-methyl-5-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]pyridazin-3-one (PubChem CID 91772372) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-methyl-5-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-methyl-5-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]pyridazin-3-one
PubChem CID91772372
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name2-methyl-5-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]pyridazin-3-one
SMILESCSCCC(=O)N1CCN(c2cnn(C)c(=O)c2)CC1
InChIInChI=1S/C13H20N4O2S/c1-15-13(19)9-11(10-14-15)16-4-6-17(7-5-16)12(18)3-8-20-2/h9-10H,3-8H2,1-2H3
InChIKeyLYIFSWVTWOPXGE-UHFFFAOYSA-N
XLogP0.18
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 2-methyl-5-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]pyridazin-3-one (CID 91772372) is 2-methyl-5-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-methyl-5-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-methyl-5-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]pyridazin-3-one is CSCCC(=O)N1CCN(c2cnn(C)c(=O)c2)CC1.
What is the InChIKey of 2-methyl-5-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]pyridazin-3-one?
The InChIKey is LYIFSWVTWOPXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-15-13(19)9-11(10-14-15)16-4-6-17(7-5-16)12(18)3-8-20-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 2-methyl-5-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]pyridazin-3-one?
2-methyl-5-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]pyridazin-3-one has a molecular weight of 296.40 g/mol, XLogP of 0.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 91772372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).