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

C12H16N4O2S — CID 51513492

IUPAC2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(N3CCC[C@@H](CO)C3)sc2n1
InChIInChI=1S/C12H16N4O2S/c1-8-5-10(18)16-11(13-8)19-12(14-16)15-4-2-3-9(6-15)7-17/h5,9,17H,2-4,6-7H2,1H3/t9-/m1/s1
InChIKeyMKOADVHVKJFWRK-SECBINFHSA-N
MW280.35 g/mol
LogP0.67
Rot. Bonds2

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

2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 51513492) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID51513492
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(N3CCC[C@@H](CO)C3)sc2n1
InChIInChI=1S/C12H16N4O2S/c1-8-5-10(18)16-11(13-8)19-12(14-16)15-4-2-3-9(6-15)7-17/h5,9,17H,2-4,6-7H2,1H3/t9-/m1/s1
InChIKeyMKOADVHVKJFWRK-SECBINFHSA-N
XLogP0.67
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 ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 51513492) is 2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(N3CCC[C@@H](CO)C3)sc2n1.
What is the InChIKey of 2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is MKOADVHVKJFWRK-SECBINFHSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-8-5-10(18)16-11(13-8)19-12(14-16)15-4-2-3-9(6-15)7-17/h5,9,17H,2-4,6-7H2,1H3/t9-/m1/s1.
What are the key properties of 2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 280.35 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 51513492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).