4-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-thiophen-3-yl-1,3-thiazole-5-carboxamide

C19H19N3O3S3 — CID 86878447

IUPAC4-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccsc2)sc1C(=O)Nc1cccc2c1CCN(S(C)(=O)=O)C2
InChIInChI=1S/C19H19N3O3S3/c1-12-17(27-19(20-12)14-7-9-26-11-14)18(23)21-16-5-3-4-13-10-22(28(2,24)25)8-6-15(13)16/h3-5,7,9,11H,6,8,10H2,1-2H3,(H,21,23)
InChIKeyLLICEUCAAKLUFU-UHFFFAOYSA-N
MW433.58 g/mol
LogP3.75
Rot. Bonds4

About 4-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-thiophen-3-yl-1,3-thiazole-5-carboxamide

4-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-thiophen-3-yl-1,3-thiazole-5-carboxamide (PubChem CID 86878447) has the molecular formula C19H19N3O3S3 and a molecular weight of 433.58 g/mol. Its IUPAC name is 4-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-thiophen-3-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
PubChem CID86878447
Molecular FormulaC19H19N3O3S3
Molecular Weight433.58 g/mol
Exact Mass433.06
IUPAC Name4-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccsc2)sc1C(=O)Nc1cccc2c1CCN(S(C)(=O)=O)C2
InChIInChI=1S/C19H19N3O3S3/c1-12-17(27-19(20-12)14-7-9-26-11-14)18(23)21-16-5-3-4-13-10-22(28(2,24)25)8-6-15(13)16/h3-5,7,9,11H,6,8,10H2,1-2H3,(H,21,23)
InChIKeyLLICEUCAAKLUFU-UHFFFAOYSA-N
XLogP3.75
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-fluorophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1,3-thiazole-4-carboxamide
CID 86878454
N-(3-chloro-2-morpholin-4-ylphenyl)-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 24603945
4-methyl-N-(3-methylsulfonylphenyl)-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 25497583
4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide
CID 86878423
4-methyl-N-phenyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 8871070
N-(3-acetylphenyl)-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 9078887
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 86900791
3,4,7-trimethyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-benzofuran-2-carboxamide
CID 86878385
N-(3-chloro-2-propan-2-yloxyphenyl)-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 86970907
N-(3,5-dimethylphenyl)-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 17497475
N-(4-cyclopentylsulfonylphenyl)-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 39177524
N-(5-chloro-2-hydroxyphenyl)-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 56581492

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-thiophen-3-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-thiophen-3-yl-1,3-thiazole-5-carboxamide (CID 86878447) is 4-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-thiophen-3-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-thiophen-3-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-thiophen-3-yl-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccsc2)sc1C(=O)Nc1cccc2c1CCN(S(C)(=O)=O)C2.
What is the InChIKey of 4-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-thiophen-3-yl-1,3-thiazole-5-carboxamide?
The InChIKey is LLICEUCAAKLUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S3/c1-12-17(27-19(20-12)14-7-9-26-11-14)18(23)21-16-5-3-4-13-10-22(28(2,24)25)8-6-15(13)16/h3-5,7,9,11H,6,8,10H2,1-2H3,(H,21,23).
What are the key properties of 4-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-thiophen-3-yl-1,3-thiazole-5-carboxamide?
4-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-thiophen-3-yl-1,3-thiazole-5-carboxamide has a molecular weight of 433.58 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-thiophen-3-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 86878447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).