2-[1,3-benzothiazol-2-yl(methyl)amino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C20H21N3O2S — CID 71790234

IUPAC2-[1,3-benzothiazol-2-yl(methyl)amino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1ccc2c(c1)CCN(C(=O)CN(C)c1nc3ccccc3s1)C2
InChIInChI=1S/C20H21N3O2S/c1-22(20-21-17-5-3-4-6-18(17)26-20)13-19(24)23-10-9-14-11-16(25-2)8-7-15(14)12-23/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyFZLLEZXVZMRKJT-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.33
Rot. Bonds4

About 2-[1,3-benzothiazol-2-yl(methyl)amino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[1,3-benzothiazol-2-yl(methyl)amino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 71790234) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-[1,3-benzothiazol-2-yl(methyl)amino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[1,3-benzothiazol-2-yl(methyl)amino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID71790234
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name2-[1,3-benzothiazol-2-yl(methyl)amino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1ccc2c(c1)CCN(C(=O)CN(C)c1nc3ccccc3s1)C2
InChIInChI=1S/C20H21N3O2S/c1-22(20-21-17-5-3-4-6-18(17)26-20)13-19(24)23-10-9-14-11-16(25-2)8-7-15(14)12-23/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyFZLLEZXVZMRKJT-UHFFFAOYSA-N
XLogP3.33
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[1,3-benzothiazol-2-yl(methyl)amino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone with MolForge

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Related Compounds

4-[2-[1,3-benzothiazol-2-yl(methyl)amino]acetyl]piperazine-1-carbaldehyde
CID 90605476
1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 15718698
2-(2-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110726106
1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyrazol-1-ylbutan-1-one
CID 131896896
1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)ethanone
CID 110726113
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-yl(methyl)amino]ethanone
CID 90605471
2-[1,3-benzothiazol-2-yl(methyl)amino]-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 90605487
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,2-dimethyl-1,3-benzothiazole-6-sulfonamide
CID 3245703
2-[1,3-benzothiazol-2-yl(methyl)amino]-N-methoxy-N-methylacetamide
CID 90605517
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-3,4-dimethoxybenzenesulfonamide
CID 1306203
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-(4-phenylpiperazin-1-yl)ethanone
CID 90605544
(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methoxyphenyl)methanone
CID 110726074

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzothiazol-2-yl(methyl)amino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[1,3-benzothiazol-2-yl(methyl)amino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 71790234) is 2-[1,3-benzothiazol-2-yl(methyl)amino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[1,3-benzothiazol-2-yl(methyl)amino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[1,3-benzothiazol-2-yl(methyl)amino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1ccc2c(c1)CCN(C(=O)CN(C)c1nc3ccccc3s1)C2.
What is the InChIKey of 2-[1,3-benzothiazol-2-yl(methyl)amino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is FZLLEZXVZMRKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-22(20-21-17-5-3-4-6-18(17)26-20)13-19(24)23-10-9-14-11-16(25-2)8-7-15(14)12-23/h3-8,11H,9-10,12-13H2,1-2H3.
What are the key properties of 2-[1,3-benzothiazol-2-yl(methyl)amino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[1,3-benzothiazol-2-yl(methyl)amino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 367.47 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzothiazol-2-yl(methyl)amino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 71790234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).