2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-thiophen-2-yl-1,3,4-oxadiazole

C16H15N3OS — CID 86977120

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESc1csc(-c2nnc(CN3CCc4ccccc4C3)o2)c1
InChIInChI=1S/C16H15N3OS/c1-2-5-13-10-19(8-7-12(13)4-1)11-15-17-18-16(20-15)14-6-3-9-21-14/h1-6,9H,7-8,10-11H2
InChIKeyRKNWSVBXJAOXPA-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.36
Rot. Bonds3

About 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-thiophen-2-yl-1,3,4-oxadiazole

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-thiophen-2-yl-1,3,4-oxadiazole (PubChem CID 86977120) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-thiophen-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-thiophen-2-yl-1,3,4-oxadiazole
PubChem CID86977120
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESc1csc(-c2nnc(CN3CCc4ccccc4C3)o2)c1
InChIInChI=1S/C16H15N3OS/c1-2-5-13-10-19(8-7-12(13)4-1)11-15-17-18-16(20-15)14-6-3-9-21-14/h1-6,9H,7-8,10-11H2
InChIKeyRKNWSVBXJAOXPA-UHFFFAOYSA-N
XLogP3.36
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-thiophen-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-thiophen-2-yl-1,3,4-oxadiazole (CID 86977120) is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-thiophen-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-thiophen-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-thiophen-2-yl-1,3,4-oxadiazole is c1csc(-c2nnc(CN3CCc4ccccc4C3)o2)c1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-thiophen-2-yl-1,3,4-oxadiazole?
The InChIKey is RKNWSVBXJAOXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-2-5-13-10-19(8-7-12(13)4-1)11-15-17-18-16(20-15)14-6-3-9-21-14/h1-6,9H,7-8,10-11H2.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-thiophen-2-yl-1,3,4-oxadiazole?
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-thiophen-2-yl-1,3,4-oxadiazole has a molecular weight of 297.38 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-thiophen-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 86977120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).