2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-4-yl)ethyl]-6-fluorobenzamide

C21H19ClFN3OS — CID 118289468

IUPAC2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-4-yl)ethyl]-6-fluorobenzamide
SMILESO=C(NCC(c1cscn1)N1CCc2ccccc2C1)c1c(F)cccc1Cl
InChIInChI=1S/C21H19ClFN3OS/c22-16-6-3-7-17(23)20(16)21(27)24-10-19(18-12-28-13-25-18)26-9-8-14-4-1-2-5-15(14)11-26/h1-7,12-13,19H,8-11H2,(H,24,27)
InChIKeyCLKNWADQPJKSNJ-UHFFFAOYSA-N
MW415.92 g/mol
LogP4.47
Rot. Bonds5

About 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-4-yl)ethyl]-6-fluorobenzamide

2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-4-yl)ethyl]-6-fluorobenzamide (PubChem CID 118289468) has the molecular formula C21H19ClFN3OS and a molecular weight of 415.92 g/mol. Its IUPAC name is 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-4-yl)ethyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-4-yl)ethyl]-6-fluorobenzamide
PubChem CID118289468
Molecular FormulaC21H19ClFN3OS
Molecular Weight415.92 g/mol
Exact Mass415.09
IUPAC Name2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-4-yl)ethyl]-6-fluorobenzamide
SMILESO=C(NCC(c1cscn1)N1CCc2ccccc2C1)c1c(F)cccc1Cl
InChIInChI=1S/C21H19ClFN3OS/c22-16-6-3-7-17(23)20(16)21(27)24-10-19(18-12-28-13-25-18)26-9-8-14-4-1-2-5-15(14)11-26/h1-7,12-13,19H,8-11H2,(H,24,27)
InChIKeyCLKNWADQPJKSNJ-UHFFFAOYSA-N
XLogP4.47
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-4-yl)ethyl]-6-fluorobenzamide with MolForge

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Related Compounds

2-chloro-6-fluoro-N-{2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl}benzamide
CID 7522100
2-chloro-6-fluoro-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 7119113
2-chloro-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 54773769
2-chloro-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 35343924
2-chloro-N-[2-(3,3-difluoropiperidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide
CID 118289462
2-chloro-N-[2-(4,4-difluoro-piperidin-1-yl)-2-(1,3-thiazol-2-yl)-ethyl]-6-fluoro-benzamide
CID 118289474
2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-5-yl)-ethyl]-6-fluoro-benzamide
CID 118289483
2-chloro-6-fluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]benzamide
CID 118289486
2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide
CID 118289497
2-chloro-6-fluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-(morpholin-4-yl)ethyl]benzamide
CID 118289505
2-chloro-6-fluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-(1,4-oxazepan-4-yl)ethyl]benzamide; 2-hydroxy-2-oxo-acetate
CID 118289516
2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[4-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide
CID 118289526

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-4-yl)ethyl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-4-yl)ethyl]-6-fluorobenzamide (CID 118289468) is 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-4-yl)ethyl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-4-yl)ethyl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-4-yl)ethyl]-6-fluorobenzamide is O=C(NCC(c1cscn1)N1CCc2ccccc2C1)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-4-yl)ethyl]-6-fluorobenzamide?
The InChIKey is CLKNWADQPJKSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3OS/c22-16-6-3-7-17(23)20(16)21(27)24-10-19(18-12-28-13-25-18)26-9-8-14-4-1-2-5-15(14)11-26/h1-7,12-13,19H,8-11H2,(H,24,27).
What are the key properties of 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-4-yl)ethyl]-6-fluorobenzamide?
2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-4-yl)ethyl]-6-fluorobenzamide has a molecular weight of 415.92 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-4-yl)ethyl]-6-fluorobenzamide is sourced from PubChem (CID 118289468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).