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

C17H24N4OS — CID 47011003

IUPAC7-(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
SMILESCCc1nn2c(=O)cc(CN3CCC4CCCCC4C3)nc2s1
InChIInChI=1S/C17H24N4OS/c1-2-15-19-21-16(22)9-14(18-17(21)23-15)11-20-8-7-12-5-3-4-6-13(12)10-20/h9,12-13H,2-8,10-11H2,1H3
InChIKeyZBEZTTKOQAXSTE-UHFFFAOYSA-N
MW332.47 g/mol
LogP2.73
Rot. Bonds3

About 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

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 (PubChem CID 47011003) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID47011003
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name7-(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
SMILESCCc1nn2c(=O)cc(CN3CCC4CCCCC4C3)nc2s1
InChIInChI=1S/C17H24N4OS/c1-2-15-19-21-16(22)9-14(18-17(21)23-15)11-20-8-7-12-5-3-4-6-13(12)10-20/h9,12-13H,2-8,10-11H2,1H3
InChIKeyZBEZTTKOQAXSTE-UHFFFAOYSA-N
XLogP2.73
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nn2c(=O)cc(CN3CCC4CCCCC4C3)nc2s1.
What is the InChIKey of 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?
The InChIKey is ZBEZTTKOQAXSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-2-15-19-21-16(22)9-14(18-17(21)23-15)11-20-8-7-12-5-3-4-6-13(12)10-20/h9,12-13H,2-8,10-11H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 332.47 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 47011003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).