N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-(5-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C23H19F4N5O2S2 — CID 71736900

IUPACN-(5-fluoro-1,3-thiazol-2-yl)-5-[2-(5-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCc1cncn1-c1cc(C(F)(F)F)ccc1-c1cccc2c1CCN(S(=O)(=O)Nc1ncc(F)s1)C2
InChIInChI=1S/C23H19F4N5O2S2/c1-14-10-28-13-32(14)20-9-16(23(25,26)27)5-6-19(20)18-4-2-3-15-12-31(8-7-17(15)18)36(33,34)30-22-29-11-21(24)35-22/h2-6,9-11,13H,7-8,12H2,1H3,(H,29,30)
InChIKeyKCAFDAXZAOOGJL-UHFFFAOYSA-N
MW537.56 g/mol
LogP5.18
Rot. Bonds5

About N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-(5-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide

N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-(5-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 71736900) has the molecular formula C23H19F4N5O2S2 and a molecular weight of 537.56 g/mol. Its IUPAC name is N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-(5-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound NameN-(5-fluoro-1,3-thiazol-2-yl)-5-[2-(5-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID71736900
Molecular FormulaC23H19F4N5O2S2
Molecular Weight537.56 g/mol
Exact Mass537.09
IUPAC NameN-(5-fluoro-1,3-thiazol-2-yl)-5-[2-(5-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCc1cncn1-c1cc(C(F)(F)F)ccc1-c1cccc2c1CCN(S(=O)(=O)Nc1ncc(F)s1)C2
InChIInChI=1S/C23H19F4N5O2S2/c1-14-10-28-13-32(14)20-9-16(23(25,26)27)5-6-19(20)18-4-2-3-15-12-31(8-7-17(15)18)36(33,34)30-22-29-11-21(24)35-22/h2-6,9-11,13H,7-8,12H2,1H3,(H,29,30)
InChIKeyKCAFDAXZAOOGJL-UHFFFAOYSA-N
XLogP5.18
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.56
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-Thiazolamine, N-(5-ethyl-2,4-dimethylphenyl)-4-(3-fluoro-4-(4-methyl-1H-imidazol-1-yl)phenyl)-
CID 46853593
5-(2-(1H-imidazol-1-yl)-4-(trifluoromethyl)phenyl)-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydroisoquinoline-2(1H)-sulfonamide
CID 71736588
N-(5-fluorothiazol-2-yl)-5-(2-(4-methyl-1H-imidazol-1-yl)-4-(trifluoromethyl)phenyl)-3,4-dihydroisoquinoline-2(1H)-sulfonamide
CID 71736901
1-(2-(1H-imidazol-1-yl)-4-(trifluoromethyl)phenyl)-N-(thiazol-2-yl)isoquinoline-6-sulfonamide
CID 86687503
N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-(3-methylimidazol-4-yl)-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonamide
CID 89614538
N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonamide
CID 89614544
4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(2,4,5-trimethylphenyl)-1,3-thiazol-2-amine
CID 166631164
5-(2-(1H-Imidazol-1-yl)-4-(trifluoromethyl)phenyl)-N-(5-fluorothiazol-2-yl)-3,4-dihydroisoquinoline-2(1H)-sulfonamide
CID 71736738
N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 71736899
US11459321, Example 48
CID 156358434
4-[4-[1-(3-Fluoro-4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]-2-methylphenyl]-1,3-thiazole
CID 22316891
N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 44193754

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-(5-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-(5-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 71736900) is N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-(5-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-(5-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-(5-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide is Cc1cncn1-c1cc(C(F)(F)F)ccc1-c1cccc2c1CCN(S(=O)(=O)Nc1ncc(F)s1)C2.
What is the InChIKey of N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-(5-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is KCAFDAXZAOOGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N5O2S2/c1-14-10-28-13-32(14)20-9-16(23(25,26)27)5-6-19(20)18-4-2-3-15-12-31(8-7-17(15)18)36(33,34)30-22-29-11-21(24)35-22/h2-6,9-11,13H,7-8,12H2,1H3,(H,29,30).
What are the key properties of N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-(5-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-(5-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 537.56 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1,3-thiazol-2-yl)-5-[2-(5-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 71736900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).