N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetic acid

C23H28F3N7O6S — CID 171923901

IUPACN-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(COc1cccc2c1C(N)=NS(=O)(=O)N2)NC(=O)c1ccnc(N2CCNCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N7O4S.C2HF3O2/c1-21(2,13-32-16-5-3-4-15-18(16)19(22)27-33(30,31)26-15)25-20(29)14-6-7-24-17(12-14)28-10-8-23-9-11-28;3-2(4,5)1(6)7/h3-7,12,23,26H,8-11,13H2,1-2H3,(H2,22,27)(H,25,29);(H,6,7)
InChIKeyRTXSTVBCROYVFY-UHFFFAOYSA-N
MW587.58 g/mol
LogP1.09
Rot. Bonds6

About N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetic acid

N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171923901) has the molecular formula C23H28F3N7O6S and a molecular weight of 587.58 g/mol. Its IUPAC name is N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID171923901
Molecular FormulaC23H28F3N7O6S
Molecular Weight587.58 g/mol
Exact Mass587.18
IUPAC NameN-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(COc1cccc2c1C(N)=NS(=O)(=O)N2)NC(=O)c1ccnc(N2CCNCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N7O4S.C2HF3O2/c1-21(2,13-32-16-5-3-4-15-18(16)19(22)27-33(30,31)26-15)25-20(29)14-6-7-24-17(12-14)28-10-8-23-9-11-28;3-2(4,5)1(6)7/h3-7,12,23,26H,8-11,13H2,1-2H3,(H2,22,27)(H,25,29);(H,6,7)
InChIKeyRTXSTVBCROYVFY-UHFFFAOYSA-N
XLogP1.09
TPSA188.34 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.58
LogP ≤ 51.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 171923901) is N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetic acid is CC(C)(COc1cccc2c1C(N)=NS(=O)(=O)N2)NC(=O)c1ccnc(N2CCNCC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RTXSTVBCROYVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O4S.C2HF3O2/c1-21(2,13-32-16-5-3-4-15-18(16)19(22)27-33(30,31)26-15)25-20(29)14-6-7-24-17(12-14)28-10-8-23-9-11-28;3-2(4,5)1(6)7/h3-7,12,23,26H,8-11,13H2,1-2H3,(H2,22,27)(H,25,29);(H,6,7).
What are the key properties of N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 587.58 g/mol, XLogP of 1.09, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171923901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).