N-(1,3-benzothiazol-2-yl)-2-[[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide

C26H23N3O4S — CID 4245348

IUPACN-(1,3-benzothiazol-2-yl)-2-[[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide
SMILESCOc1cccc(CN2CCc3c(OCC(=O)Nc4nc5ccccc5s4)cccc3C2=O)c1
InChIInChI=1S/C26H23N3O4S/c1-32-18-7-4-6-17(14-18)15-29-13-12-19-20(25(29)31)8-5-10-22(19)33-16-24(30)28-26-27-21-9-2-3-11-23(21)34-26/h2-11,14H,12-13,15-16H2,1H3,(H,27,28,30)
InChIKeyMYHMCRWKCYJLLQ-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.52
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-2-[[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide

N-(1,3-benzothiazol-2-yl)-2-[[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide (PubChem CID 4245348) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide
PubChem CID4245348
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide
SMILESCOc1cccc(CN2CCc3c(OCC(=O)Nc4nc5ccccc5s4)cccc3C2=O)c1
InChIInChI=1S/C26H23N3O4S/c1-32-18-7-4-6-17(14-18)15-29-13-12-19-20(25(29)31)8-5-10-22(19)33-16-24(30)28-26-27-21-9-2-3-11-23(21)34-26/h2-11,14H,12-13,15-16H2,1H3,(H,27,28,30)
InChIKeyMYHMCRWKCYJLLQ-UHFFFAOYSA-N
XLogP4.52
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[[2-[(2-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide
CID 4583159
2-(2-iodophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 38878359
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 18854040
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-phenoxyphenoxy)acetamide
CID 2347857
N-[3-(1,3-benzothiazol-2-ylamino)-1-(3-methoxyphenyl)-3-oxopropyl]benzamide
CID 4289742
N-(1,3-benzothiazol-2-yl)-2-[2-(3-methoxyphenyl)-4-oxochromen-3-yl]oxyacetamide
CID 172655127
2-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 112769521
N-(1,3-benzothiazol-2-yl)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxo-2H-pyrrole-4-carboxamide
CID 134112452
2-(2-methoxyphenoxy)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 3272623
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2097657
2-(4-fluorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 16547554
N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-phenoxyacetamide
CID 108737893

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide (CID 4245348) is N-(1,3-benzothiazol-2-yl)-2-[[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide is COc1cccc(CN2CCc3c(OCC(=O)Nc4nc5ccccc5s4)cccc3C2=O)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide?
The InChIKey is MYHMCRWKCYJLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-32-18-7-4-6-17(14-18)15-29-13-12-19-20(25(29)31)8-5-10-22(19)33-16-24(30)28-26-27-21-9-2-3-11-23(21)34-26/h2-11,14H,12-13,15-16H2,1H3,(H,27,28,30).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide has a molecular weight of 473.55 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[[2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide is sourced from PubChem (CID 4245348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).