1-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]-N-isoquinolin-1-ylimidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate

C24H22F3N5O5S — CID 158749948

IUPAC1-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]-N-isoquinolin-1-ylimidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate
SMILESO=C(Nc1nccc2ccccc12)c1nc(C[NH+]2CCS(=O)(=O)CC2)c2ccccn12.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H21N5O3S.C2HF3O2/c28-22(25-20-17-6-2-1-5-16(17)8-9-23-20)21-24-18(19-7-3-4-10-27(19)21)15-26-11-13-31(29,30)14-12-26;3-2(4,5)1(6)7/h1-10H,11-15H2,(H,23,25,28);(H,6,7)
InChIKeyGTIVHJBWTSHBLD-UHFFFAOYSA-N
MW549.53 g/mol
LogP0.25
Rot. Bonds4

About 1-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]-N-isoquinolin-1-ylimidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate

1-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]-N-isoquinolin-1-ylimidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate (PubChem CID 158749948) has the molecular formula C24H22F3N5O5S and a molecular weight of 549.53 g/mol. Its IUPAC name is 1-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]-N-isoquinolin-1-ylimidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]-N-isoquinolin-1-ylimidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate
PubChem CID158749948
Molecular FormulaC24H22F3N5O5S
Molecular Weight549.53 g/mol
Exact Mass549.13
IUPAC Name1-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]-N-isoquinolin-1-ylimidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate
SMILESO=C(Nc1nccc2ccccc12)c1nc(C[NH+]2CCS(=O)(=O)CC2)c2ccccn12.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H21N5O3S.C2HF3O2/c28-22(25-20-17-6-2-1-5-16(17)8-9-23-20)21-24-18(19-7-3-4-10-27(19)21)15-26-11-13-31(29,30)14-12-26;3-2(4,5)1(6)7/h1-10H,11-15H2,(H,23,25,28);(H,6,7)
InChIKeyGTIVHJBWTSHBLD-UHFFFAOYSA-N
XLogP0.25
TPSA138.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.53
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]-N-isoquinolin-1-ylimidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]-N-isoquinolin-1-ylimidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of 1-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]-N-isoquinolin-1-ylimidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate (CID 158749948) is 1-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]-N-isoquinolin-1-ylimidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]-N-isoquinolin-1-ylimidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for 1-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]-N-isoquinolin-1-ylimidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate is O=C(Nc1nccc2ccccc12)c1nc(C[NH+]2CCS(=O)(=O)CC2)c2ccccn12.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]-N-isoquinolin-1-ylimidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is GTIVHJBWTSHBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S.C2HF3O2/c28-22(25-20-17-6-2-1-5-16(17)8-9-23-20)21-24-18(19-7-3-4-10-27(19)21)15-26-11-13-31(29,30)14-12-26;3-2(4,5)1(6)7/h1-10H,11-15H2,(H,23,25,28);(H,6,7).
What are the key properties of 1-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]-N-isoquinolin-1-ylimidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate?
1-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]-N-isoquinolin-1-ylimidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 549.53 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl]-N-isoquinolin-1-ylimidazo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 158749948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).