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

C23H28F3N7O6S — CID 126505578

IUPACN-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-4-ium-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetate
SMILESCC(C)(COc1cccc2c1C(N)=NS(=O)(=O)N2)NC(=O)c1ccnc(N2CC[NH2+]CC2)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
LogP-1.27
Rot. Bonds6

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

N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-4-ium-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetate (PubChem CID 126505578) 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-4-ium-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-4-ium-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetate
PubChem CID126505578
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-4-ium-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetate
SMILESCC(C)(COc1cccc2c1C(N)=NS(=O)(=O)N2)NC(=O)c1ccnc(N2CC[NH2+]CC2)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
XLogP-1.27
TPSA195.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.58
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
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-4-ium-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetate with MolForge

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Launch Full Analysis

Related Compounds

N-(3-Methoxyphenyl)-2-(4-{[(2-methoxyphenyl)methyl]carbamoyl}piperidin-1-YL)pyridine-4-carboxamide
CID 20867014
2-Oxo-2H-chromene-3-carboxylic acid (2-morpholin-4-yl-pyridin-3-yl)-amide
CID 647212
2-acetamido-N-[3-[(1-benzylpiperidin-4-yl)methoxy]phenyl]pyridine-4-carboxamide
CID 164628938
N-{1-[(4-amino-2,2-dioxido-1H-2,1,3-benzothiadiazin-5-yl)oxy]-2-methyl-2-propanyl}isonicotinamide
CID 85469552
2-acetamido-N-[3-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]phenyl]pyridine-4-carboxamide
CID 164609157
7-Diethylamino-2-oxo-2H-chromene-3-carboxylic acid (2-morpholin-4-yl-pyridin-3-yl)-amide
CID 645423
N-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 46951688
2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(2,2,2-trifluoroacetic acid)
CID 117074269
2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid
CID 117076920
N-(3-methoxyphenyl)-2-[4-(morpholine-4-carbonyl)piperidin-1-yl]pyridine-4-carboxamide
CID 20867016
N-(2-ethoxybenzyl)-2-(3-phenylpiperazino)isonicotinamide
CID 53180926
3-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid
CID 117074329

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-4-ium-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetate?
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-4-ium-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetate (CID 126505578) is N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-4-ium-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetate.
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-4-ium-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetate?
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-4-ium-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetate is CC(C)(COc1cccc2c1C(N)=NS(=O)(=O)N2)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-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-4-ium-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetate?
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-4-ium-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetate?
N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperazin-4-ium-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 587.58 g/mol, XLogP of -1.27, 6 rotatable bonds, 4 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-4-ium-1-ylpyridine-4-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 126505578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).