N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(pyridin-2-ylmethylsulfanyl)acetamide;dihydrochloride

C17H20Cl2FN3OS — CID 120882233

IUPACN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(pyridin-2-ylmethylsulfanyl)acetamide;dihydrochloride
SMILESCl.Cl.O=C(CSCc1ccccn1)Nc1ccc2c(c1F)CCNC2
InChIInChI=1S/C17H18FN3OS.2ClH/c18-17-14-6-8-19-9-12(14)4-5-15(17)21-16(22)11-23-10-13-3-1-2-7-20-13;;/h1-5,7,19H,6,8-11H2,(H,21,22);2*1H
InChIKeyAJZCCMKGOXLPRV-UHFFFAOYSA-N
MW404.34 g/mol
LogP3.58
Rot. Bonds5

About N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(pyridin-2-ylmethylsulfanyl)acetamide;dihydrochloride

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(pyridin-2-ylmethylsulfanyl)acetamide;dihydrochloride (PubChem CID 120882233) has the molecular formula C17H20Cl2FN3OS and a molecular weight of 404.34 g/mol. Its IUPAC name is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(pyridin-2-ylmethylsulfanyl)acetamide;dihydrochloride.

Molecular Properties

Compound NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(pyridin-2-ylmethylsulfanyl)acetamide;dihydrochloride
PubChem CID120882233
Molecular FormulaC17H20Cl2FN3OS
Molecular Weight404.34 g/mol
Exact Mass403.07
IUPAC NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(pyridin-2-ylmethylsulfanyl)acetamide;dihydrochloride
SMILESCl.Cl.O=C(CSCc1ccccn1)Nc1ccc2c(c1F)CCNC2
InChIInChI=1S/C17H18FN3OS.2ClH/c18-17-14-6-8-19-9-12(14)4-5-15(17)21-16(22)11-23-10-13-3-1-2-7-20-13;;/h1-5,7,19H,6,8-11H2,(H,21,22);2*1H
InChIKeyAJZCCMKGOXLPRV-UHFFFAOYSA-N
XLogP3.58
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide;hydrochloride
CID 120882759
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 120881996
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2-oxo-1-pyridinyl)acetamide;hydrochloride
CID 120881923
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-pyrazol-1-ylacetamide
CID 120882854
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyrazol-1-ylpropanamide;dihydrochloride
CID 120884039
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylacetamide;hydrochloride
CID 120884179
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-piperidin-1-ylpyridine-3-carboxamide;dihydrochloride
CID 120881137
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(methylsulfamoyl)acetamide;hydrochloride
CID 120881417
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;dihydrochloride
CID 120881971
4,4,4-trifluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-phenylbutanamide;hydrochloride
CID 120881849
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride
CID 120881861
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-methoxyphenoxy)acetamide;hydrochloride
CID 120882521

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(pyridin-2-ylmethylsulfanyl)acetamide;dihydrochloride?
The IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(pyridin-2-ylmethylsulfanyl)acetamide;dihydrochloride (CID 120882233) is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(pyridin-2-ylmethylsulfanyl)acetamide;dihydrochloride.
What is the SMILES notation for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(pyridin-2-ylmethylsulfanyl)acetamide;dihydrochloride?
The canonical SMILES for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(pyridin-2-ylmethylsulfanyl)acetamide;dihydrochloride is Cl.Cl.O=C(CSCc1ccccn1)Nc1ccc2c(c1F)CCNC2.
What is the InChIKey of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(pyridin-2-ylmethylsulfanyl)acetamide;dihydrochloride?
The InChIKey is AJZCCMKGOXLPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3OS.2ClH/c18-17-14-6-8-19-9-12(14)4-5-15(17)21-16(22)11-23-10-13-3-1-2-7-20-13;;/h1-5,7,19H,6,8-11H2,(H,21,22);2*1H.
What are the key properties of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(pyridin-2-ylmethylsulfanyl)acetamide;dihydrochloride?
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(pyridin-2-ylmethylsulfanyl)acetamide;dihydrochloride has a molecular weight of 404.34 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(pyridin-2-ylmethylsulfanyl)acetamide;dihydrochloride is sourced from PubChem (CID 120882233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).