2-[(4-hydroxypiperidin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C12H16N4O2S — CID 45353112

IUPAC2-[(4-hydroxypiperidin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CN3CCC(O)CC3)sc2n1
InChIInChI=1S/C12H16N4O2S/c1-8-6-11(18)16-12(13-8)19-10(14-16)7-15-4-2-9(17)3-5-15/h6,9,17H,2-5,7H2,1H3
InChIKeyWZKHXAZFSXTZIK-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.42
Rot. Bonds2

About 2-[(4-hydroxypiperidin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[(4-hydroxypiperidin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 45353112) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[(4-hydroxypiperidin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[(4-hydroxypiperidin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID45353112
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name2-[(4-hydroxypiperidin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CN3CCC(O)CC3)sc2n1
InChIInChI=1S/C12H16N4O2S/c1-8-6-11(18)16-12(13-8)19-10(14-16)7-15-4-2-9(17)3-5-15/h6,9,17H,2-5,7H2,1H3
InChIKeyWZKHXAZFSXTZIK-UHFFFAOYSA-N
XLogP0.42
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxypiperidin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[(4-hydroxypiperidin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 45353112) is 2-[(4-hydroxypiperidin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[(4-hydroxypiperidin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[(4-hydroxypiperidin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(CN3CCC(O)CC3)sc2n1.
What is the InChIKey of 2-[(4-hydroxypiperidin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is WZKHXAZFSXTZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-8-6-11(18)16-12(13-8)19-10(14-16)7-15-4-2-9(17)3-5-15/h6,9,17H,2-5,7H2,1H3.
What are the key properties of 2-[(4-hydroxypiperidin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[(4-hydroxypiperidin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 280.35 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxypiperidin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 45353112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).