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

C13H18N4O2S — CID 60685246

IUPAC2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CN3CCCCC3CO)sc2n1
InChIInChI=1S/C13H18N4O2S/c1-9-6-12(19)17-13(14-9)20-11(15-17)7-16-5-3-2-4-10(16)8-18/h6,10,18H,2-5,7-8H2,1H3
InChIKeyQHCMSXSANCRTDQ-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.81
Rot. Bonds3

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

2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 60685246) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID60685246
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CN3CCCCC3CO)sc2n1
InChIInChI=1S/C13H18N4O2S/c1-9-6-12(19)17-13(14-9)20-11(15-17)7-16-5-3-2-4-10(16)8-18/h6,10,18H,2-5,7-8H2,1H3
InChIKeyQHCMSXSANCRTDQ-UHFFFAOYSA-N
XLogP0.81
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 60685246) is 2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(CN3CCCCC3CO)sc2n1.
What is the InChIKey of 2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is QHCMSXSANCRTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-9-6-12(19)17-13(14-9)20-11(15-17)7-16-5-3-2-4-10(16)8-18/h6,10,18H,2-5,7-8H2,1H3.
What are the key properties of 2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[[2-(hydroxymethyl)piperidin-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, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 60685246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).