1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]ethanone

C21H21N3O3S2 — CID 27378027

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]ethanone
SMILESCS(=O)(=O)c1ccc(Nc2nc(CC(=O)N3CCc4ccccc4C3)cs2)cc1
InChIInChI=1S/C21H21N3O3S2/c1-29(26,27)19-8-6-17(7-9-19)22-21-23-18(14-28-21)12-20(25)24-11-10-15-4-2-3-5-16(15)13-24/h2-9,14H,10-13H2,1H3,(H,22,23)
InChIKeyUYDMNPAMNPUXLE-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.42
Rot. Bonds5

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]ethanone (PubChem CID 27378027) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]ethanone
PubChem CID27378027
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]ethanone
SMILESCS(=O)(=O)c1ccc(Nc2nc(CC(=O)N3CCc4ccccc4C3)cs2)cc1
InChIInChI=1S/C21H21N3O3S2/c1-29(26,27)19-8-6-17(7-9-19)22-21-23-18(14-28-21)12-20(25)24-11-10-15-4-2-3-5-16(15)13-24/h2-9,14H,10-13H2,1H3,(H,22,23)
InChIKeyUYDMNPAMNPUXLE-UHFFFAOYSA-N
XLogP3.42
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-((2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl)thio)-N-(4-phenylthiazol-2-yl)acetamide
CID 2158826
N-[4-(2-{[4-(aminosulfonyl)phenyl]amino}-1,3-thiazol-4-yl)phenyl]acetamide
CID 2215716
2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-(4-phenylphenyl)acetamide
CID 138673580
N-(4-methylbenzyl)-2-(2-((2-thioxo-1,2-dihydroquinazolin-4-yl)amino)thiazol-4-yl)acetamide
CID 4117926
N-(4-(2-(4-(2-fluorophenyl)piperazin-1-yl)-2-oxoethyl)thiazol-2-yl)-4-methylbenzenesulfonamide
CID 16827153
2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 17456119
4-fluoro-N-{4-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-1,3-thiazol-2-yl}benzene-1-sulfonamide
CID 27376767
N-[(4-fluorophenyl)methyl]-2-[2-(phenylamino)-1,3-thiazol-4-yl]acetamide
CID 27377714
1-(4-Methanesulfonylpiperazin-1-yl)-2-(2-{[3-(trifluoromethyl)phenyl]amino}-1,3-thiazol-4-yl)ethan-1-one
CID 27377790
2-{2-[(4-fluorophenyl)amino]-1,3-thiazol-4-yl}-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 27377867
2-{2-[(4-fluorophenyl)amino]-1,3-thiazol-4-yl}-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 27377870
N-(1-benzylpiperidin-4-yl)-2-{2-[(4-fluorophenyl)amino]-1,3-thiazol-4-yl}acetamide
CID 27377901

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]ethanone (CID 27378027) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]ethanone is CS(=O)(=O)c1ccc(Nc2nc(CC(=O)N3CCc4ccccc4C3)cs2)cc1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]ethanone?
The InChIKey is UYDMNPAMNPUXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-29(26,27)19-8-6-17(7-9-19)22-21-23-18(14-28-21)12-20(25)24-11-10-15-4-2-3-5-16(15)13-24/h2-9,14H,10-13H2,1H3,(H,22,23).
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]ethanone has a molecular weight of 427.55 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 27378027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).