1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C21H21N3O3S — CID 656148

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccc(Cc2nnc(SCC(=O)N3CCc4ccccc4C3)o2)cc1
InChIInChI=1S/C21H21N3O3S/c1-26-18-8-6-15(7-9-18)12-19-22-23-21(27-19)28-14-20(25)24-11-10-16-4-2-3-5-17(16)13-24/h2-9H,10-14H2,1H3
InChIKeyONQZRHQJXLXCGI-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.35
Rot. Bonds6

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 656148) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID656148
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccc(Cc2nnc(SCC(=O)N3CCc4ccccc4C3)o2)cc1
InChIInChI=1S/C21H21N3O3S/c1-26-18-8-6-15(7-9-18)12-19-22-23-21(27-19)28-14-20(25)24-11-10-16-4-2-3-5-17(16)13-24/h2-9H,10-14H2,1H3
InChIKeyONQZRHQJXLXCGI-UHFFFAOYSA-N
XLogP3.35
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-({[5-(4-Methoxybenzyl)-1,3,4-oxadiazol-2-yl]thio}acetyl)-4-phenylpiperazine
CID 1285137
2-{[5-(4-methoxybenzyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(2-phenylethyl)acetamide
CID 1326340
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 2579441
2-{[5-(4-methoxybenzyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(1-phenylethyl)acetamide
CID 2920510
2-({5-[(4-Methoxyphenyl)methyl]-1,3,4-oxadiazol-2-YL}sulfanyl)-1-(3-methylpiperidin-1-YL)ethanone
CID 3188548
2-({5-[(4-Methoxyphenyl)methyl]-1,3,4-oxadiazol-2-YL}sulfanyl)-1-(piperidin-1-YL)ethanone
CID 857534
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 24819932
2-[[5-[(4-Methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 859253
2-[2-[[5-[3-[4-[(4-Methoxyphenyl)methyl]-1-oxophthalazin-2-yl]propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 177643050
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2681294
N-[2-(4-fluorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7800692
N-[(4-fluorophenyl)methyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7800693

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 656148) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is COc1ccc(Cc2nnc(SCC(=O)N3CCc4ccccc4C3)o2)cc1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is ONQZRHQJXLXCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-26-18-8-6-15(7-9-18)12-19-22-23-21(27-19)28-14-20(25)24-11-10-16-4-2-3-5-17(16)13-24/h2-9H,10-14H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 395.48 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 656148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).