4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methoxyphenyl]-2-methyl-1,3-thiazole

C20H20N2O3S2 — CID 20974298

IUPAC4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methoxyphenyl]-2-methyl-1,3-thiazole
SMILESCOc1ccc(-c2csc(C)n2)cc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H20N2O3S2/c1-14-21-18(13-26-14)16-7-8-19(25-2)20(11-16)27(23,24)22-10-9-15-5-3-4-6-17(15)12-22/h3-8,11,13H,9-10,12H2,1-2H3
InChIKeyYRQRHQVTTDTTIL-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.87
Rot. Bonds4

About 4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methoxyphenyl]-2-methyl-1,3-thiazole

4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methoxyphenyl]-2-methyl-1,3-thiazole (PubChem CID 20974298) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methoxyphenyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methoxyphenyl]-2-methyl-1,3-thiazole
PubChem CID20974298
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC Name4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methoxyphenyl]-2-methyl-1,3-thiazole
SMILESCOc1ccc(-c2csc(C)n2)cc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H20N2O3S2/c1-14-21-18(13-26-14)16-7-8-19(25-2)20(11-16)27(23,24)22-10-9-15-5-3-4-6-17(15)12-22/h3-8,11,13H,9-10,12H2,1-2H3
InChIKeyYRQRHQVTTDTTIL-UHFFFAOYSA-N
XLogP3.87
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methoxyphenyl]-2-methyl-1,3-thiazole with MolForge

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Related Compounds

ethyl 1-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpiperidine-4-carboxylate
CID 53117908
2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 2059852
N-benzyl-2-methoxy-N-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
CID 53036299
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrol-2-yl]-4-phenyl-1,3-thiazole
CID 20972310
4-[4-ethoxy-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-thiazole
CID 53117991
N-butan-2-yl-2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
CID 53036300
4-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-methyl-1,3-thiazole
CID 20974210
4-(3-ethyl-4-methoxyphenyl)-2-methyl-1,3-thiazole
CID 116967837
2-methyl-4-[4-methyl-3-(4-phenylpiperazin-1-yl)sulfonylphenyl]-1,3-thiazole
CID 20974218
2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)-N-(2-phenylethyl)benzenesulfonamide
CID 53036322
N-(1-benzylpiperidin-4-yl)-2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
CID 53117927
6-methoxy-2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 110726130

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methoxyphenyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methoxyphenyl]-2-methyl-1,3-thiazole (CID 20974298) is 4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methoxyphenyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methoxyphenyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methoxyphenyl]-2-methyl-1,3-thiazole is COc1ccc(-c2csc(C)n2)cc1S(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of 4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methoxyphenyl]-2-methyl-1,3-thiazole?
The InChIKey is YRQRHQVTTDTTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-14-21-18(13-26-14)16-7-8-19(25-2)20(11-16)27(23,24)22-10-9-15-5-3-4-6-17(15)12-22/h3-8,11,13H,9-10,12H2,1-2H3.
What are the key properties of 4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methoxyphenyl]-2-methyl-1,3-thiazole?
4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methoxyphenyl]-2-methyl-1,3-thiazole has a molecular weight of 400.53 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methoxyphenyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 20974298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).