5-[[1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]isoquinolin-6-yl]sulfonylmethyl]-1,2,4-thiadiazole

C24H15F3N4O2S2 — CID 159011834

IUPAC5-[[1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]isoquinolin-6-yl]sulfonylmethyl]-1,2,4-thiadiazole
SMILESO=S(=O)(Cc1ncns1)c1ccc2c(-c3ccc(C(F)(F)F)cc3-c3ccncc3)nccc2c1
InChIInChI=1S/C24H15F3N4O2S2/c25-24(26,27)17-1-3-20(21(12-17)15-5-8-28-9-6-15)23-19-4-2-18(11-16(19)7-10-29-23)35(32,33)13-22-30-14-31-34-22/h1-12,14H,13H2
InChIKeyHQHUAQZABMTRNT-UHFFFAOYSA-N
MW512.54 g/mol
LogP5.81
Rot. Bonds5

About 5-[[1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]isoquinolin-6-yl]sulfonylmethyl]-1,2,4-thiadiazole

5-[[1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]isoquinolin-6-yl]sulfonylmethyl]-1,2,4-thiadiazole (PubChem CID 159011834) has the molecular formula C24H15F3N4O2S2 and a molecular weight of 512.54 g/mol. Its IUPAC name is 5-[[1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]isoquinolin-6-yl]sulfonylmethyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[[1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]isoquinolin-6-yl]sulfonylmethyl]-1,2,4-thiadiazole
PubChem CID159011834
Molecular FormulaC24H15F3N4O2S2
Molecular Weight512.54 g/mol
Exact Mass512.06
IUPAC Name5-[[1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]isoquinolin-6-yl]sulfonylmethyl]-1,2,4-thiadiazole
SMILESO=S(=O)(Cc1ncns1)c1ccc2c(-c3ccc(C(F)(F)F)cc3-c3ccncc3)nccc2c1
InChIInChI=1S/C24H15F3N4O2S2/c25-24(26,27)17-1-3-20(21(12-17)15-5-8-28-9-6-15)23-19-4-2-18(11-16(19)7-10-29-23)35(32,33)13-22-30-14-31-34-22/h1-12,14H,13H2
InChIKeyHQHUAQZABMTRNT-UHFFFAOYSA-N
XLogP5.81
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.54
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline
CID 159643353
5-fluoro-2-[[5-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]naphthalen-2-yl]sulfonylmethyl]-1,3-thiazole
CID 147551093
N-(5-fluoropyrimidin-4-yl)-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline-6-sulfonamide
CID 71585636
2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-7-yl]sulfonylmethyl]-1,3-thiazole;2-[7-(1,3-thiazol-2-ylmethylsulfonyl)quinazolin-4-yl]-5-(trifluoromethyl)phenol;tribromoborane
CID 158810539
1,2-dichloro-4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]benzene
CID 16754543
2,3-bis[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzo[g]quinoxaline-5,10-dione
CID 138699201
N-(2-pyridin-4-yl-5-thieno[2,3-d]pyrimidin-4-ylphenyl)-3-(trifluoromethyl)benzamide
CID 42607018
2-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 151220334
8-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-1,7-naphthyridine-3-sulfonamide
CID 86687550
3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)benzoic acid
CID 149049744
2-[2-pyridin-4-yl-5-(trifluoromethyl)phenyl]acetonitrile
CID 46316258
(1S)-1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-2,3-dihydro-1H-indene-5-sulfonamide
CID 142424073

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]isoquinolin-6-yl]sulfonylmethyl]-1,2,4-thiadiazole?
The IUPAC name of 5-[[1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]isoquinolin-6-yl]sulfonylmethyl]-1,2,4-thiadiazole (CID 159011834) is 5-[[1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]isoquinolin-6-yl]sulfonylmethyl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-[[1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]isoquinolin-6-yl]sulfonylmethyl]-1,2,4-thiadiazole?
The canonical SMILES for 5-[[1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]isoquinolin-6-yl]sulfonylmethyl]-1,2,4-thiadiazole is O=S(=O)(Cc1ncns1)c1ccc2c(-c3ccc(C(F)(F)F)cc3-c3ccncc3)nccc2c1.
What is the InChIKey of 5-[[1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]isoquinolin-6-yl]sulfonylmethyl]-1,2,4-thiadiazole?
The InChIKey is HQHUAQZABMTRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N4O2S2/c25-24(26,27)17-1-3-20(21(12-17)15-5-8-28-9-6-15)23-19-4-2-18(11-16(19)7-10-29-23)35(32,33)13-22-30-14-31-34-22/h1-12,14H,13H2.
What are the key properties of 5-[[1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]isoquinolin-6-yl]sulfonylmethyl]-1,2,4-thiadiazole?
5-[[1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]isoquinolin-6-yl]sulfonylmethyl]-1,2,4-thiadiazole has a molecular weight of 512.54 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]isoquinolin-6-yl]sulfonylmethyl]-1,2,4-thiadiazole is sourced from PubChem (CID 159011834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).