7-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C19H24N6O2S — CID 172661300

IUPAC7-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CN3C[C@H]4C[C@@H](n5cccn5)[C@H](O)C[C@H]4C3)nc2s1
InChIInChI=1S/C19H24N6O2S/c1-2-17-22-25-18(27)8-14(21-19(25)28-17)11-23-9-12-6-15(24-5-3-4-20-24)16(26)7-13(12)10-23/h3-5,8,12-13,15-16,26H,2,6-7,9-11H2,1H3/t12-,13+,15-,16-/m1/s1
InChIKeyCAIYYBZHPRMDED-OCVGTWLNSA-N
MW400.51 g/mol
LogP1.35
Rot. Bonds4

About 7-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 172661300) has the molecular formula C19H24N6O2S and a molecular weight of 400.51 g/mol. Its IUPAC name is 7-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID172661300
Molecular FormulaC19H24N6O2S
Molecular Weight400.51 g/mol
Exact Mass400.17
IUPAC Name7-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CN3C[C@H]4C[C@@H](n5cccn5)[C@H](O)C[C@H]4C3)nc2s1
InChIInChI=1S/C19H24N6O2S/c1-2-17-22-25-18(27)8-14(21-19(25)28-17)11-23-9-12-6-15(24-5-3-4-20-24)16(26)7-13(12)10-23/h3-5,8,12-13,15-16,26H,2,6-7,9-11H2,1H3/t12-,13+,15-,16-/m1/s1
InChIKeyCAIYYBZHPRMDED-OCVGTWLNSA-N
XLogP1.35
TPSA88.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one with MolForge

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Related Compounds

2-ethyl-7-[(3-hydroxyazetidin-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 63281999
7-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 47011003
7-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 92846194
7-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 92707154
5-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;formic acid
CID 172911007
2-ethyl-7-[[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 72911655
7-[(3-aminopiperidin-1-yl)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 61295957
7-[[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 124754943
1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carbaldehyde
CID 62655022
2-acetamido-N-[(3R,4S)-1-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-4-hydroxypiperidin-3-yl]acetamide
CID 155497317
7-[[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one;dihydrochloride
CID 154907433
7-[[4-(dimethylamino)azepan-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 56899005

Frequently Asked Questions

What is the IUPAC name of 7-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 172661300) is 7-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nn2c(=O)cc(CN3C[C@H]4C[C@@H](n5cccn5)[C@H](O)C[C@H]4C3)nc2s1.
What is the InChIKey of 7-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is CAIYYBZHPRMDED-OCVGTWLNSA-N. The full InChI is InChI=1S/C19H24N6O2S/c1-2-17-22-25-18(27)8-14(21-19(25)28-17)11-23-9-12-6-15(24-5-3-4-20-24)16(26)7-13(12)10-23/h3-5,8,12-13,15-16,26H,2,6-7,9-11H2,1H3/t12-,13+,15-,16-/m1/s1.
What are the key properties of 7-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 400.51 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 172661300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).