N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

C22H18F3N3O2S — CID 86881620

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCC(=O)N1CCc2ccccc2C1)c1csc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C22H18F3N3O2S/c23-22(24,25)17-7-3-6-15(10-17)21-27-18(13-31-21)20(30)26-11-19(29)28-9-8-14-4-1-2-5-16(14)12-28/h1-7,10,13H,8-9,11-12H2,(H,26,30)
InChIKeyWHFYKSCXSTZJMU-UHFFFAOYSA-N
MW445.47 g/mol
LogP4.14
Rot. Bonds4

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 86881620) has the molecular formula C22H18F3N3O2S and a molecular weight of 445.47 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID86881620
Molecular FormulaC22H18F3N3O2S
Molecular Weight445.47 g/mol
Exact Mass445.11
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCC(=O)N1CCc2ccccc2C1)c1csc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C22H18F3N3O2S/c23-22(24,25)17-7-3-6-15(10-17)21-27-18(13-31-21)20(30)26-11-19(29)28-9-8-14-4-1-2-5-16(14)12-28/h1-7,10,13H,8-9,11-12H2,(H,26,30)
InChIKeyWHFYKSCXSTZJMU-UHFFFAOYSA-N
XLogP4.14
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-piperazin-1-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119448321
N-(3-aminopropyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119408105
N-[(2R)-2-(ethylamino)propyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120651476
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone
CID 7419858
N-(1-hydroxy-2-methylpropan-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 110000611
N-(2-amino-1-cyclopropylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 119616726
N-(2-pyrrolidin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119537157
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 60616360
(3S)-3-thiophen-2-yl-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 97259296
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615791
2-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 119358794
2-phenyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
CID 18105647

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide (CID 86881620) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide is O=C(NCC(=O)N1CCc2ccccc2C1)c1csc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is WHFYKSCXSTZJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2S/c23-22(24,25)17-7-3-6-15(10-17)21-27-18(13-31-21)20(30)26-11-19(29)28-9-8-14-4-1-2-5-16(14)12-28/h1-7,10,13H,8-9,11-12H2,(H,26,30).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 445.47 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 86881620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).