3-methyl-5-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-thiadiazole

C15H19N3OS — CID 133394788

IUPAC3-methyl-5-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-thiadiazole
SMILESCCCOc1ccc2c(c1)CCN(c1nc(C)ns1)C2
InChIInChI=1S/C15H19N3OS/c1-3-8-19-14-5-4-13-10-18(7-6-12(13)9-14)15-16-11(2)17-20-15/h4-5,9H,3,6-8,10H2,1-2H3
InChIKeyTVAVRZBOLXBEPE-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.20
Rot. Bonds4

About 3-methyl-5-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-thiadiazole

3-methyl-5-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-thiadiazole (PubChem CID 133394788) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-methyl-5-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-methyl-5-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-thiadiazole
PubChem CID133394788
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name3-methyl-5-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-thiadiazole
SMILESCCCOc1ccc2c(c1)CCN(c1nc(C)ns1)C2
InChIInChI=1S/C15H19N3OS/c1-3-8-19-14-5-4-13-10-18(7-6-12(13)9-14)15-16-11(2)17-20-15/h4-5,9H,3,6-8,10H2,1-2H3
InChIKeyTVAVRZBOLXBEPE-UHFFFAOYSA-N
XLogP3.20
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-thiadiazole?
The IUPAC name of 3-methyl-5-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-thiadiazole (CID 133394788) is 3-methyl-5-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-methyl-5-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-thiadiazole?
The canonical SMILES for 3-methyl-5-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-thiadiazole is CCCOc1ccc2c(c1)CCN(c1nc(C)ns1)C2.
What is the InChIKey of 3-methyl-5-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-thiadiazole?
The InChIKey is TVAVRZBOLXBEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-3-8-19-14-5-4-13-10-18(7-6-12(13)9-14)15-16-11(2)17-20-15/h4-5,9H,3,6-8,10H2,1-2H3.
What are the key properties of 3-methyl-5-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-thiadiazole?
3-methyl-5-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-thiadiazole has a molecular weight of 289.40 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 133394788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).