5-[4-(aminomethyl)piperidin-1-yl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one

C16H25N5O2S — CID 29180876

IUPAC5-[4-(aminomethyl)piperidin-1-yl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one
SMILESNCC1CCN(c2cnn(CC(=O)N3CCSCC3)c(=O)c2)CC1
InChIInChI=1S/C16H25N5O2S/c17-10-13-1-3-19(4-2-13)14-9-15(22)21(18-11-14)12-16(23)20-5-7-24-8-6-20/h9,11,13H,1-8,10,12,17H2
InChIKeyDWUWIWRCQNAMSI-UHFFFAOYSA-N
MW351.48 g/mol
LogP-0.01
Rot. Bonds4

About 5-[4-(aminomethyl)piperidin-1-yl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one

5-[4-(aminomethyl)piperidin-1-yl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one (PubChem CID 29180876) has the molecular formula C16H25N5O2S and a molecular weight of 351.48 g/mol. Its IUPAC name is 5-[4-(aminomethyl)piperidin-1-yl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-[4-(aminomethyl)piperidin-1-yl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one
PubChem CID29180876
Molecular FormulaC16H25N5O2S
Molecular Weight351.48 g/mol
Exact Mass351.17
IUPAC Name5-[4-(aminomethyl)piperidin-1-yl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one
SMILESNCC1CCN(c2cnn(CC(=O)N3CCSCC3)c(=O)c2)CC1
InChIInChI=1S/C16H25N5O2S/c17-10-13-1-3-19(4-2-13)14-9-15(22)21(18-11-14)12-16(23)20-5-7-24-8-6-20/h9,11,13H,1-8,10,12,17H2
InChIKeyDWUWIWRCQNAMSI-UHFFFAOYSA-N
XLogP-0.01
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(aminomethyl)piperidin-1-yl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one?
The IUPAC name of 5-[4-(aminomethyl)piperidin-1-yl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one (CID 29180876) is 5-[4-(aminomethyl)piperidin-1-yl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one.
What is the SMILES notation for 5-[4-(aminomethyl)piperidin-1-yl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one?
The canonical SMILES for 5-[4-(aminomethyl)piperidin-1-yl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one is NCC1CCN(c2cnn(CC(=O)N3CCSCC3)c(=O)c2)CC1.
What is the InChIKey of 5-[4-(aminomethyl)piperidin-1-yl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one?
The InChIKey is DWUWIWRCQNAMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2S/c17-10-13-1-3-19(4-2-13)14-9-15(22)21(18-11-14)12-16(23)20-5-7-24-8-6-20/h9,11,13H,1-8,10,12,17H2.
What are the key properties of 5-[4-(aminomethyl)piperidin-1-yl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one?
5-[4-(aminomethyl)piperidin-1-yl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one has a molecular weight of 351.48 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(aminomethyl)piperidin-1-yl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one is sourced from PubChem (CID 29180876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).