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

C13H18N4O2S — CID 80703526

IUPAC2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CN3CCC(C)(O)CC3)sc2n1
InChIInChI=1S/C13H18N4O2S/c1-9-7-11(18)17-12(14-9)20-10(15-17)8-16-5-3-13(2,19)4-6-16/h7,19H,3-6,8H2,1-2H3
InChIKeyNXTDFJSPVHRZOT-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.81
Rot. Bonds2

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

2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 80703526) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID80703526
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CN3CCC(C)(O)CC3)sc2n1
InChIInChI=1S/C13H18N4O2S/c1-9-7-11(18)17-12(14-9)20-10(15-17)8-16-5-3-13(2,19)4-6-16/h7,19H,3-6,8H2,1-2H3
InChIKeyNXTDFJSPVHRZOT-UHFFFAOYSA-N
XLogP0.81
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 80703526) is 2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(CN3CCC(C)(O)CC3)sc2n1.
What is the InChIKey of 2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is NXTDFJSPVHRZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-9-7-11(18)17-12(14-9)20-10(15-17)8-16-5-3-13(2,19)4-6-16/h7,19H,3-6,8H2,1-2H3.
What are the key properties of 2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 294.38 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 80703526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).