3-[(1S)-1-[(2-methyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazin-4-ium-5-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one

C23H18F3N6OS+ — CID 123570029

IUPAC3-[(1S)-1-[(2-methyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazin-4-ium-5-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one
SMILESCc1n[n+]2c(N[C@@H](C)c3cc4cccc(C(F)(F)F)c4c(=O)n3-c3ccccc3)ncnc2s1
InChIInChI=1S/C23H17F3N6OS/c1-13(29-21-27-12-28-22-32(21)30-14(2)34-22)18-11-15-7-6-10-17(23(24,25)26)19(15)20(33)31(18)16-8-4-3-5-9-16/h3-13H,1-2H3/p+1/t13-/m0/s1
InChIKeyXGXNJEOBDUXNGC-ZDUSSCGKSA-O
MW483.50 g/mol
LogP4.48
Rot. Bonds4

About 3-[(1S)-1-[(2-methyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazin-4-ium-5-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one

3-[(1S)-1-[(2-methyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazin-4-ium-5-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one (PubChem CID 123570029) has the molecular formula C23H18F3N6OS+ and a molecular weight of 483.50 g/mol. Its IUPAC name is 3-[(1S)-1-[(2-methyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazin-4-ium-5-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[(2-methyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazin-4-ium-5-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one
PubChem CID123570029
Molecular FormulaC23H18F3N6OS+
Molecular Weight483.50 g/mol
Exact Mass483.12
IUPAC Name3-[(1S)-1-[(2-methyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazin-4-ium-5-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one
SMILESCc1n[n+]2c(N[C@@H](C)c3cc4cccc(C(F)(F)F)c4c(=O)n3-c3ccccc3)ncnc2s1
InChIInChI=1S/C23H17F3N6OS/c1-13(29-21-27-12-28-22-32(21)30-14(2)34-22)18-11-15-7-6-10-17(23(24,25)26)19(15)20(33)31(18)16-8-4-3-5-9-16/h3-13H,1-2H3/p+1/t13-/m0/s1
InChIKeyXGXNJEOBDUXNGC-ZDUSSCGKSA-O
XLogP4.48
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[(1S)-1-[(2-methyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazin-4-ium-5-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one with MolForge

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Related Compounds

3-[(1S)-1-[(5-chloro-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one
CID 71483967
2-(3-fluorophenyl)-3-[1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one
CID 78043116
2-(3-fluorophenyl)-3-[1-[(2-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(trifluoromethyl)isoquinolin-1-one
CID 78043079
3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
CID 162094545
3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
CID 159142038
8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one
CID 118344671
8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane
CID 159553330
8-(2-methoxy-1,3-thiazol-5-yl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78044017
8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 71235926
8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
CID 71241477
2-phenyl-8-pyridin-4-yl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78043962
3-ethyl-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;7H-purin-6-amine
CID 144514682

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(2-methyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazin-4-ium-5-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[(2-methyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazin-4-ium-5-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one (CID 123570029) is 3-[(1S)-1-[(2-methyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazin-4-ium-5-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[(2-methyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazin-4-ium-5-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[(2-methyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazin-4-ium-5-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one is Cc1n[n+]2c(N[C@@H](C)c3cc4cccc(C(F)(F)F)c4c(=O)n3-c3ccccc3)ncnc2s1.
What is the InChIKey of 3-[(1S)-1-[(2-methyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazin-4-ium-5-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one?
The InChIKey is XGXNJEOBDUXNGC-ZDUSSCGKSA-O. The full InChI is InChI=1S/C23H17F3N6OS/c1-13(29-21-27-12-28-22-32(21)30-14(2)34-22)18-11-15-7-6-10-17(23(24,25)26)19(15)20(33)31(18)16-8-4-3-5-9-16/h3-13H,1-2H3/p+1/t13-/m0/s1.
What are the key properties of 3-[(1S)-1-[(2-methyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazin-4-ium-5-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one?
3-[(1S)-1-[(2-methyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazin-4-ium-5-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one has a molecular weight of 483.50 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(2-methyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazin-4-ium-5-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one is sourced from PubChem (CID 123570029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).