2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide

C21H19ClFN3OS — CID 118289483

IUPAC2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide
SMILESO=C(NCC(c1cncs1)N1CCc2ccccc2C1)c1c(F)cccc1Cl
InChIInChI=1S/C21H19ClFN3OS/c22-16-6-3-7-17(23)20(16)21(27)25-10-18(19-11-24-13-28-19)26-9-8-14-4-1-2-5-15(14)12-26/h1-7,11,13,18H,8-10,12H2,(H,25,27)
InChIKeyWATASQZZQPZRCJ-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-5-yl)ethyl]-6-fluorobenzamide

2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide (PubChem CID 118289483) 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-5-yl)ethyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide
PubChem CID118289483
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-5-yl)ethyl]-6-fluorobenzamide
SMILESO=C(NCC(c1cncs1)N1CCc2ccccc2C1)c1c(F)cccc1Cl
InChIInChI=1S/C21H19ClFN3OS/c22-16-6-3-7-17(23)20(16)21(27)25-10-18(19-11-24-13-28-19)26-9-8-14-4-1-2-5-15(14)12-26/h1-7,11,13,18H,8-10,12H2,(H,25,27)
InChIKeyWATASQZZQPZRCJ-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

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Related Compounds

2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]-6-methylbenzamide
CID 91827420
2-chloro-N-[2-(4,4-difluoro-piperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]-6-fluoro-benzamide
CID 118289459
2-chloro-N-[2-(3,3-difluoropiperidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide
CID 118289462
2-chloro-6-fluoro-N(2-(morpholin-4-yl)-2-(thiazol-5-yl)-ethyl)benzamide
CID 118289465
2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-4-yl)-ethyl]-6-fluoro-benzamide
CID 118289468
2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide
CID 118289469
2-chloro-N-[2-(4,4-difluoro-piperidin-1-yl)-2-(1,3-thiazol-2-yl)-ethyl]-6-fluoro-benzamide
CID 118289474
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
5-amino-2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]benzamide
CID 118289495
2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide
CID 118289497
2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[4-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]-6-fluorobenzamide
CID 118289526
N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethyl]-2,6-dimethylbenzamide
CID 118289542

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide (CID 118289483) is 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-5-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-5-yl)ethyl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide is O=C(NCC(c1cncs1)N1CCc2ccccc2C1)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide?
The InChIKey is WATASQZZQPZRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3OS/c22-16-6-3-7-17(23)20(16)21(27)25-10-18(19-11-24-13-28-19)26-9-8-14-4-1-2-5-15(14)12-26/h1-7,11,13,18H,8-10,12H2,(H,25,27).
What are the key properties of 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-5-yl)ethyl]-6-fluorobenzamide?
2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-5-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-5-yl)ethyl]-6-fluorobenzamide is sourced from PubChem (CID 118289483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).