5-[(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole

C18H22N4S — CID 166194715

IUPAC5-[(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole
SMILESCCC1c2ccccc2CCN1Cc1c(C)nc2sc(C)nn12
InChIInChI=1S/C18H22N4S/c1-4-16-15-8-6-5-7-14(15)9-10-21(16)11-17-12(2)19-18-22(17)20-13(3)23-18/h5-8,16H,4,9-11H2,1-3H3
InChIKeyMDQGODDNFORYFO-UHFFFAOYSA-N
MW326.47 g/mol
LogP3.92
Rot. Bonds3

About 5-[(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole

5-[(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 166194715) has the molecular formula C18H22N4S and a molecular weight of 326.47 g/mol. Its IUPAC name is 5-[(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name5-[(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole
PubChem CID166194715
Molecular FormulaC18H22N4S
Molecular Weight326.47 g/mol
Exact Mass326.16
IUPAC Name5-[(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole
SMILESCCC1c2ccccc2CCN1Cc1c(C)nc2sc(C)nn12
InChIInChI=1S/C18H22N4S/c1-4-16-15-8-6-5-7-14(15)9-10-21(16)11-17-12(2)19-18-22(17)20-13(3)23-18/h5-8,16H,4,9-11H2,1-3H3
InChIKeyMDQGODDNFORYFO-UHFFFAOYSA-N
XLogP3.92
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 5-[(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole (CID 166194715) is 5-[(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 5-[(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 5-[(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole is CCC1c2ccccc2CCN1Cc1c(C)nc2sc(C)nn12.
What is the InChIKey of 5-[(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is MDQGODDNFORYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4S/c1-4-16-15-8-6-5-7-14(15)9-10-21(16)11-17-12(2)19-18-22(17)20-13(3)23-18/h5-8,16H,4,9-11H2,1-3H3.
What are the key properties of 5-[(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole?
5-[(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 326.47 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 166194715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).