2-[2-[4-(methylsulfanylmethyl)piperidin-1-yl]-2-oxoethyl]-5-piperidin-1-ylpyridazin-3-one

C18H28N4O2S — CID 72901332

IUPAC2-[2-[4-(methylsulfanylmethyl)piperidin-1-yl]-2-oxoethyl]-5-piperidin-1-ylpyridazin-3-one
SMILESCSCC1CCN(C(=O)Cn2ncc(N3CCCCC3)cc2=O)CC1
InChIInChI=1S/C18H28N4O2S/c1-25-14-15-5-9-21(10-6-15)18(24)13-22-17(23)11-16(12-19-22)20-7-3-2-4-8-20/h11-12,15H,2-10,13-14H2,1H3
InChIKeyXMUHSGHZVFJCNA-UHFFFAOYSA-N
MW364.52 g/mol
LogP1.84
Rot. Bonds5

About 2-[2-[4-(methylsulfanylmethyl)piperidin-1-yl]-2-oxoethyl]-5-piperidin-1-ylpyridazin-3-one

2-[2-[4-(methylsulfanylmethyl)piperidin-1-yl]-2-oxoethyl]-5-piperidin-1-ylpyridazin-3-one (PubChem CID 72901332) has the molecular formula C18H28N4O2S and a molecular weight of 364.52 g/mol. Its IUPAC name is 2-[2-[4-(methylsulfanylmethyl)piperidin-1-yl]-2-oxoethyl]-5-piperidin-1-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-[4-(methylsulfanylmethyl)piperidin-1-yl]-2-oxoethyl]-5-piperidin-1-ylpyridazin-3-one
PubChem CID72901332
Molecular FormulaC18H28N4O2S
Molecular Weight364.52 g/mol
Exact Mass364.19
IUPAC Name2-[2-[4-(methylsulfanylmethyl)piperidin-1-yl]-2-oxoethyl]-5-piperidin-1-ylpyridazin-3-one
SMILESCSCC1CCN(C(=O)Cn2ncc(N3CCCCC3)cc2=O)CC1
InChIInChI=1S/C18H28N4O2S/c1-25-14-15-5-9-21(10-6-15)18(24)13-22-17(23)11-16(12-19-22)20-7-3-2-4-8-20/h11-12,15H,2-10,13-14H2,1H3
InChIKeyXMUHSGHZVFJCNA-UHFFFAOYSA-N
XLogP1.84
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(methylsulfanylmethyl)piperidin-1-yl]-2-oxoethyl]-5-piperidin-1-ylpyridazin-3-one?
The IUPAC name of 2-[2-[4-(methylsulfanylmethyl)piperidin-1-yl]-2-oxoethyl]-5-piperidin-1-ylpyridazin-3-one (CID 72901332) is 2-[2-[4-(methylsulfanylmethyl)piperidin-1-yl]-2-oxoethyl]-5-piperidin-1-ylpyridazin-3-one.
What is the SMILES notation for 2-[2-[4-(methylsulfanylmethyl)piperidin-1-yl]-2-oxoethyl]-5-piperidin-1-ylpyridazin-3-one?
The canonical SMILES for 2-[2-[4-(methylsulfanylmethyl)piperidin-1-yl]-2-oxoethyl]-5-piperidin-1-ylpyridazin-3-one is CSCC1CCN(C(=O)Cn2ncc(N3CCCCC3)cc2=O)CC1.
What is the InChIKey of 2-[2-[4-(methylsulfanylmethyl)piperidin-1-yl]-2-oxoethyl]-5-piperidin-1-ylpyridazin-3-one?
The InChIKey is XMUHSGHZVFJCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2S/c1-25-14-15-5-9-21(10-6-15)18(24)13-22-17(23)11-16(12-19-22)20-7-3-2-4-8-20/h11-12,15H,2-10,13-14H2,1H3.
What are the key properties of 2-[2-[4-(methylsulfanylmethyl)piperidin-1-yl]-2-oxoethyl]-5-piperidin-1-ylpyridazin-3-one?
2-[2-[4-(methylsulfanylmethyl)piperidin-1-yl]-2-oxoethyl]-5-piperidin-1-ylpyridazin-3-one has a molecular weight of 364.52 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(methylsulfanylmethyl)piperidin-1-yl]-2-oxoethyl]-5-piperidin-1-ylpyridazin-3-one is sourced from PubChem (CID 72901332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).