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

C20H18FN3O3S2 — CID 86878454

IUPAC2-(4-fluorophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1,3-thiazole-4-carboxamide
SMILESCS(=O)(=O)N1CCc2c(cccc2NC(=O)c2csc(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C20H18FN3O3S2/c1-29(26,27)24-10-9-16-14(11-24)3-2-4-17(16)22-19(25)18-12-28-20(23-18)13-5-7-15(21)8-6-13/h2-8,12H,9-11H2,1H3,(H,22,25)
InChIKeySOMLCZAQTVPJTO-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.52
Rot. Bonds4

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

2-(4-fluorophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1,3-thiazole-4-carboxamide (PubChem CID 86878454) has the molecular formula C20H18FN3O3S2 and a molecular weight of 431.51 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1,3-thiazole-4-carboxamide
PubChem CID86878454
Molecular FormulaC20H18FN3O3S2
Molecular Weight431.51 g/mol
Exact Mass431.08
IUPAC Name2-(4-fluorophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1,3-thiazole-4-carboxamide
SMILESCS(=O)(=O)N1CCc2c(cccc2NC(=O)c2csc(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C20H18FN3O3S2/c1-29(26,27)24-10-9-16-14(11-24)3-2-4-17(16)22-19(25)18-12-28-20(23-18)13-5-7-15(21)8-6-13/h2-8,12H,9-11H2,1H3,(H,22,25)
InChIKeySOMLCZAQTVPJTO-UHFFFAOYSA-N
XLogP3.52
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 86878447
3-chloro-6-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-phenylpyridine-2-carboxamide
CID 57493289
N-[4-methyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 58318005
N-(2-fluoro-4-methylphenyl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 9455109
N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-phenylmethoxybenzamide
CID 86878500
2-(4-fluorophenyl)-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide
CID 78865281
N-(2,4-difluorophenyl)-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 4529483
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 86880478
2-(4-fluorophenyl)-N-[3-(methylsulfanylamino)phenyl]-1,3-thiazole-4-carboxamide
CID 169152175
N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 86883506
1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(2-phenylbutan-2-yl)urea
CID 86899650

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1,3-thiazole-4-carboxamide (CID 86878454) is 2-(4-fluorophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1,3-thiazole-4-carboxamide is CS(=O)(=O)N1CCc2c(cccc2NC(=O)c2csc(-c3ccc(F)cc3)n2)C1.
What is the InChIKey of 2-(4-fluorophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is SOMLCZAQTVPJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S2/c1-29(26,27)24-10-9-16-14(11-24)3-2-4-17(16)22-19(25)18-12-28-20(23-18)13-5-7-15(21)8-6-13/h2-8,12H,9-11H2,1H3,(H,22,25).
What are the key properties of 2-(4-fluorophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1,3-thiazole-4-carboxamide?
2-(4-fluorophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 431.51 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 86878454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).