N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide;hydrochloride

C19H22ClFN2OS — CID 120882759

IUPACN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide;hydrochloride
SMILESCc1ccc(CSCC(=O)Nc2ccc3c(c2F)CCNC3)cc1.Cl
InChIInChI=1S/C19H21FN2OS.ClH/c1-13-2-4-14(5-3-13)11-24-12-18(23)22-17-7-6-15-10-21-9-8-16(15)19(17)20;/h2-7,21H,8-12H2,1H3,(H,22,23);1H
InChIKeyMVNRKKVHJQHVQO-UHFFFAOYSA-N
MW380.92 g/mol
LogP4.07
Rot. Bonds5

About N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide;hydrochloride

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide;hydrochloride (PubChem CID 120882759) has the molecular formula C19H22ClFN2OS and a molecular weight of 380.92 g/mol. Its IUPAC name is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide;hydrochloride
PubChem CID120882759
Molecular FormulaC19H22ClFN2OS
Molecular Weight380.92 g/mol
Exact Mass380.11
IUPAC NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide;hydrochloride
SMILESCc1ccc(CSCC(=O)Nc2ccc3c(c2F)CCNC3)cc1.Cl
InChIInChI=1S/C19H21FN2OS.ClH/c1-13-2-4-14(5-3-13)11-24-12-18(23)22-17-7-6-15-10-21-9-8-16(15)19(17)20;/h2-7,21H,8-12H2,1H3,(H,22,23);1H
InChIKeyMVNRKKVHJQHVQO-UHFFFAOYSA-N
XLogP4.07
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(pyridin-2-ylmethylsulfanyl)acetamide;dihydrochloride
CID 120882233
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylacetamide;hydrochloride
CID 120884179
2-(4-ethylpiperazin-1-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide
CID 120883660
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]acetamide;hydrochloride
CID 120883113
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[4-(2-methylpropoxy)phenyl]acetamide;hydrochloride
CID 120881649
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2-oxo-1-pyridinyl)acetamide;hydrochloride
CID 120881923
2-(2,5-dimethylphenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide
CID 120881318
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2,5-dimethylbenzamide;hydrochloride
CID 120882587
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[4-(trifluoromethoxy)phenyl]acetamide;hydrochloride
CID 120883597
2-(2-ethoxyethoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride
CID 120883699
2-[4-(difluoromethylsulfonyl)phenyl]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride
CID 120884075
3-(3,5-dimethylphenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide
CID 120883364

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide;hydrochloride?
The IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide;hydrochloride (CID 120882759) is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide;hydrochloride.
What is the SMILES notation for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide;hydrochloride?
The canonical SMILES for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide;hydrochloride is Cc1ccc(CSCC(=O)Nc2ccc3c(c2F)CCNC3)cc1.Cl.
What is the InChIKey of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide;hydrochloride?
The InChIKey is MVNRKKVHJQHVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2OS.ClH/c1-13-2-4-14(5-3-13)11-24-12-18(23)22-17-7-6-15-10-21-9-8-16(15)19(17)20;/h2-7,21H,8-12H2,1H3,(H,22,23);1H.
What are the key properties of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide;hydrochloride?
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide;hydrochloride has a molecular weight of 380.92 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide;hydrochloride is sourced from PubChem (CID 120882759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).