5-(3-fluoroisoquinolin-6-yl)-2-[3-[[4-(trifluoromethyl)imidazol-1-yl]methyl]azetidin-1-yl]-1,3-thiazole

C20H15F4N5S — CID 91326660

IUPAC5-(3-fluoroisoquinolin-6-yl)-2-[3-[[4-(trifluoromethyl)imidazol-1-yl]methyl]azetidin-1-yl]-1,3-thiazole
SMILESFc1cc2cc(-c3cnc(N4CC(Cn5cnc(C(F)(F)F)c5)C4)s3)ccc2cn1
InChIInChI=1S/C20H15F4N5S/c21-18-4-15-3-13(1-2-14(15)5-25-18)16-6-26-19(30-16)29-8-12(9-29)7-28-10-17(27-11-28)20(22,23)24/h1-6,10-12H,7-9H2
InChIKeyZOJSBHTZLAFISQ-UHFFFAOYSA-N
MW433.43 g/mol
LogP4.85
Rot. Bonds4

About 5-(3-fluoroisoquinolin-6-yl)-2-[3-[[4-(trifluoromethyl)imidazol-1-yl]methyl]azetidin-1-yl]-1,3-thiazole

5-(3-fluoroisoquinolin-6-yl)-2-[3-[[4-(trifluoromethyl)imidazol-1-yl]methyl]azetidin-1-yl]-1,3-thiazole (PubChem CID 91326660) has the molecular formula C20H15F4N5S and a molecular weight of 433.43 g/mol. Its IUPAC name is 5-(3-fluoroisoquinolin-6-yl)-2-[3-[[4-(trifluoromethyl)imidazol-1-yl]methyl]azetidin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name5-(3-fluoroisoquinolin-6-yl)-2-[3-[[4-(trifluoromethyl)imidazol-1-yl]methyl]azetidin-1-yl]-1,3-thiazole
PubChem CID91326660
Molecular FormulaC20H15F4N5S
Molecular Weight433.43 g/mol
Exact Mass433.10
IUPAC Name5-(3-fluoroisoquinolin-6-yl)-2-[3-[[4-(trifluoromethyl)imidazol-1-yl]methyl]azetidin-1-yl]-1,3-thiazole
SMILESFc1cc2cc(-c3cnc(N4CC(Cn5cnc(C(F)(F)F)c5)C4)s3)ccc2cn1
InChIInChI=1S/C20H15F4N5S/c21-18-4-15-3-13(1-2-14(15)5-25-18)16-6-26-19(30-16)29-8-12(9-29)7-28-10-17(27-11-28)20(22,23)24/h1-6,10-12H,7-9H2
InChIKeyZOJSBHTZLAFISQ-UHFFFAOYSA-N
XLogP4.85
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-(4-Fluorophenyl)-5-pyridin-4-ylimidazo[2,1-b][1,3]thiazole
CID 19022684
6-(4-Fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-5-pyridin-4-ylimidazo[2,1-b][1,3]thiazole
CID 44579351
6-{4-[4-(4-Fluoro-3-trifluoromethyl-phenyl)-1-methyl-1H-imidazol-2-yl]-piperidin-1-yl}-5-(2-methyl-thiazol-5-yl)-pyrimidin-4-ylamine
CID 89445432
US11058688, Example 93
CID 139530491
6-(4-Fluorophenyl)-2-(4-methylbenzyl)imidazo[2,1-b][1,3]thiazole
CID 15991408
7-(3-Methylimidazol-4-yl)-4-thiophen-3-ylisoquinolin-1-amine
CID 44528755
1-[6-(4-fluorophenyl)-5-pyridin-4-ylimidazo[2,1-b][1,3]thiazol-2-yl]-N,N-dimethylmethanamine
CID 44579350
2-[6-(4-fluorophenyl)-5-pyridin-4-ylimidazo[2,1-b][1,3]thiazol-2-yl]-N,N-dimethylethanamine
CID 44579352
6-(4-Fluorophenyl)-2-[2-(4-methylpiperazin-1-yl)ethyl]-5-pyridin-4-ylimidazo[2,1-b][1,3]thiazole
CID 44579353
6-Naphthalen-2-ylimidazo[2,1-b][1,3]thiazole
CID 757879
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
N-(5-fluorothiazol-2-yl)-5-(2-(4-methyl-1H-imidazol-1-yl)-4-(trifluoromethyl)phenyl)-3,4-dihydroisoquinoline-2(1H)-sulfonamide
CID 71736901

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoroisoquinolin-6-yl)-2-[3-[[4-(trifluoromethyl)imidazol-1-yl]methyl]azetidin-1-yl]-1,3-thiazole?
The IUPAC name of 5-(3-fluoroisoquinolin-6-yl)-2-[3-[[4-(trifluoromethyl)imidazol-1-yl]methyl]azetidin-1-yl]-1,3-thiazole (CID 91326660) is 5-(3-fluoroisoquinolin-6-yl)-2-[3-[[4-(trifluoromethyl)imidazol-1-yl]methyl]azetidin-1-yl]-1,3-thiazole.
What is the SMILES notation for 5-(3-fluoroisoquinolin-6-yl)-2-[3-[[4-(trifluoromethyl)imidazol-1-yl]methyl]azetidin-1-yl]-1,3-thiazole?
The canonical SMILES for 5-(3-fluoroisoquinolin-6-yl)-2-[3-[[4-(trifluoromethyl)imidazol-1-yl]methyl]azetidin-1-yl]-1,3-thiazole is Fc1cc2cc(-c3cnc(N4CC(Cn5cnc(C(F)(F)F)c5)C4)s3)ccc2cn1.
What is the InChIKey of 5-(3-fluoroisoquinolin-6-yl)-2-[3-[[4-(trifluoromethyl)imidazol-1-yl]methyl]azetidin-1-yl]-1,3-thiazole?
The InChIKey is ZOJSBHTZLAFISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N5S/c21-18-4-15-3-13(1-2-14(15)5-25-18)16-6-26-19(30-16)29-8-12(9-29)7-28-10-17(27-11-28)20(22,23)24/h1-6,10-12H,7-9H2.
What are the key properties of 5-(3-fluoroisoquinolin-6-yl)-2-[3-[[4-(trifluoromethyl)imidazol-1-yl]methyl]azetidin-1-yl]-1,3-thiazole?
5-(3-fluoroisoquinolin-6-yl)-2-[3-[[4-(trifluoromethyl)imidazol-1-yl]methyl]azetidin-1-yl]-1,3-thiazole has a molecular weight of 433.43 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoroisoquinolin-6-yl)-2-[3-[[4-(trifluoromethyl)imidazol-1-yl]methyl]azetidin-1-yl]-1,3-thiazole is sourced from PubChem (CID 91326660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).