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

C24H30F3N6O6S+ — CID 158731522

IUPACN-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-4-ium-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(COc1cccc2c1C(N)=NS(=O)(=O)C2)NC(=O)c1ccnc(N2CC[NH2+]CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N6O4S.C2HF3O2/c1-22(2,14-32-17-5-3-4-16-13-33(30,31)27-20(23)19(16)17)26-21(29)15-6-7-25-18(12-15)28-10-8-24-9-11-28;3-2(4,5)1(6)7/h3-7,12,24H,8-11,13-14H2,1-2H3,(H2,23,27)(H,26,29);(H,6,7)/p+1
InChIKeyWXVJRCYGSYOSAU-UHFFFAOYSA-O
MW587.60 g/mol
LogP0.23
Rot. Bonds6

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

N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-4-ium-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 158731522) has the molecular formula C24H30F3N6O6S+ and a molecular weight of 587.60 g/mol. Its IUPAC name is N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-4-ium-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-4-ium-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID158731522
Molecular FormulaC24H30F3N6O6S+
Molecular Weight587.60 g/mol
Exact Mass587.19
IUPAC NameN-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-4-ium-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(COc1cccc2c1C(N)=NS(=O)(=O)C2)NC(=O)c1ccnc(N2CC[NH2+]CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N6O4S.C2HF3O2/c1-22(2,14-32-17-5-3-4-16-13-33(30,31)27-20(23)19(16)17)26-21(29)15-6-7-25-18(12-15)28-10-8-24-9-11-28;3-2(4,5)1(6)7/h3-7,12,24H,8-11,13-14H2,1-2H3,(H2,23,27)(H,26,29);(H,6,7)/p+1
InChIKeyWXVJRCYGSYOSAU-UHFFFAOYSA-O
XLogP0.23
TPSA180.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.60
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

2-ethoxy-N-(2-{[4-(pyridin-2-yl)piperazin-1-yl]sulfonyl}ethyl)benzamide
CID 25285081
2-oxo-N-(3-((4-(pyridin-2-yl)piperazin-1-yl)sulfonyl)propyl)-2H-chromene-3-carboxamide
CID 42438433
4-oxo-N-(3-((4-(pyridin-2-yl)piperazin-1-yl)sulfonyl)propyl)-4H-chromene-2-carboxamide
CID 42438669
N-[1-[(4-amino-2,2-dioxo-1H-2lambda6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-4-ium-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetate
CID 126505578
[(2R)-2-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 148250976
[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone
CID 148932275
N-[1-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(4-fluorophenyl)pyridine-4-carboxamide
CID 157551225
N-[1-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(3-fluorophenyl)pyridine-4-carboxamide
CID 157775209
N-[1-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-fluoropyridine-4-carboxamide
CID 159592523
N-[1-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-fluoropyridine-4-carboxamide
CID 161529998
N-[1-[(4-amino-2,2-dioxo-1H-2lambda6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 171923901
3-(difluoromethoxy)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide
CID 55692196

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-4-ium-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-4-ium-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 158731522) is N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-4-ium-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-4-ium-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-4-ium-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetic acid is CC(C)(COc1cccc2c1C(N)=NS(=O)(=O)C2)NC(=O)c1ccnc(N2CC[NH2+]CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-4-ium-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WXVJRCYGSYOSAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28N6O4S.C2HF3O2/c1-22(2,14-32-17-5-3-4-16-13-33(30,31)27-20(23)19(16)17)26-21(29)15-6-7-25-18(12-15)28-10-8-24-9-11-28;3-2(4,5)1(6)7/h3-7,12,24H,8-11,13-14H2,1-2H3,(H2,23,27)(H,26,29);(H,6,7)/p+1.
What are the key properties of N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-4-ium-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-4-ium-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 587.60 g/mol, XLogP of 0.23, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-4-ium-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158731522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).