acetic acid;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(3,5-dimethylpyrazol-1-yl)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methoxyethylamino)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylidenepyrrolidin-1-yl)pyridine-4-carboxamide;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;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(propylamino)pyridine-4-carboxamide

C153H185N36O33S7+ — CID 158224445

IUPACacetic acid;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(3,5-dimethylpyrazol-1-yl)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methoxyethylamino)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylidenepyrrolidin-1-yl)pyridine-4-carboxamide;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;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(propylamino)pyridine-4-carboxamide
SMILESC=C1CCCN1c1cc(C(=O)NC(C)(C)COc2cccc3c2C(N)=NS(=O)(=O)C3)ccn1.CC(=O)O.CC(C)(COc1cccc2c1C(N)=NS(=O)(=O)C2)NC(=O)c1ccccc1.CC(C)(COc1cccc2c1C(N)=NS(=O)(=O)C2)NC(=O)c1ccnc(N2CC[NH2+]CC2)c1.CCCNc1cc(C(=O)NC(C)(C)COc2cccc3c2C(N)=NS(=O)(=O)C3)ccn1.CN1CC(=O)N(c2cc(C(=O)NC(C)(C)COc3cccc4c3C(N)=NS(=O)(=O)C4)ccn2)C1=O.COCCNc1cc(C(=O)NC(C)(C)COc2cccc3c2C(N)=NS(=O)(=O)C3)ccn1.Cc1cc(C)n(-c2cc(C(=O)NC(C)(C)COc3cccc4c3C(N)=NS(=O)(=O)C4)ccn2)n1
InChIInChI=1S/C23H26N6O4S.C23H27N5O4S.C22H24N6O6S.C22H28N6O4S.C21H27N5O5S.C21H27N5O4S.C19H21N3O4S.C2H4O2/c1-14-10-15(2)29(27-14)19-11-16(8-9-25-19)22(30)26-23(3,4)13-33-18-7-5-6-17-12-34(31,32)28-21(24)20(17)18;1-15-6-5-11-28(15)19-12-16(9-10-25-19)22(29)26-23(2,3)14-32-18-8-4-7-17-13-33(30,31)27-21(24)20(17)18;1-22(2,12-34-15-6-4-5-14-11-35(32,33)26-19(23)18(14)15)25-20(30)13-7-8-24-16(9-13)28-17(29)10-27(3)21(28)31;1-22(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;1-21(2,25-20(27)14-7-8-23-17(11-14)24-9-10-30-3)13-31-16-6-4-5-15-12-32(28,29)26-19(22)18(15)16;1-4-9-23-17-11-14(8-10-24-17)20(27)25-21(2,3)13-30-16-7-5-6-15-12-31(28,29)26-19(22)18(15)16;1-19(2,21-18(23)13-7-4-3-5-8-13)12-26-15-10-6-9-14-11-27(24,25)22-17(20)16(14)15;1-2(3)4/h5-11H,12-13H2,1-4H3,(H2,24,28)(H,26,30);4,7-10,12H,1,5-6,11,13-14H2,2-3H3,(H2,24,27)(H,26,29);4-9H,10-12H2,1-3H3,(H2,23,26)(H,25,30);3-7,12,24H,8-11,13-14H2,1-2H3,(H2,23,27)(H,26,29);4-8,11H,9-10,12-13H2,1-3H3,(H2,22,26)(H,23,24)(H,25,27);5-8,10-11H,4,9,12-13H2,1-3H3,(H2,22,26)(H,23,24)(H,25,27);3-10H,11-12H2,1-2H3,(H2,20,22)(H,21,23);1H3,(H,3,4)/p+1
InChIKeyYYVCJPMFAJEJHQ-UHFFFAOYSA-O
MW3280.85 g/mol
LogP9.80
Rot. Bonds46

About acetic acid;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(3,5-dimethylpyrazol-1-yl)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methoxyethylamino)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylidenepyrrolidin-1-yl)pyridine-4-carboxamide;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;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(propylamino)pyridine-4-carboxamide

acetic acid;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(3,5-dimethylpyrazol-1-yl)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methoxyethylamino)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylidenepyrrolidin-1-yl)pyridine-4-carboxamide;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;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(propylamino)pyridine-4-carboxamide (PubChem CID 158224445) has the molecular formula C153H185N36O33S7+ and a molecular weight of 3280.85 g/mol. Its IUPAC name is acetic acid;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(3,5-dimethylpyrazol-1-yl)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methoxyethylamino)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylidenepyrrolidin-1-yl)pyridine-4-carboxamide;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;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(propylamino)pyridine-4-carboxamide.

Molecular Properties

Compound Nameacetic acid;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(3,5-dimethylpyrazol-1-yl)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methoxyethylamino)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylidenepyrrolidin-1-yl)pyridine-4-carboxamide;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;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(propylamino)pyridine-4-carboxamide
PubChem CID158224445
Molecular FormulaC153H185N36O33S7+
Molecular Weight3280.85 g/mol
Exact Mass3278.19
IUPAC Nameacetic acid;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(3,5-dimethylpyrazol-1-yl)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methoxyethylamino)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylidenepyrrolidin-1-yl)pyridine-4-carboxamide;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;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(propylamino)pyridine-4-carboxamide
SMILESC=C1CCCN1c1cc(C(=O)NC(C)(C)COc2cccc3c2C(N)=NS(=O)(=O)C3)ccn1.CC(=O)O.CC(C)(COc1cccc2c1C(N)=NS(=O)(=O)C2)NC(=O)c1ccccc1.CC(C)(COc1cccc2c1C(N)=NS(=O)(=O)C2)NC(=O)c1ccnc(N2CC[NH2+]CC2)c1.CCCNc1cc(C(=O)NC(C)(C)COc2cccc3c2C(N)=NS(=O)(=O)C3)ccn1.CN1CC(=O)N(c2cc(C(=O)NC(C)(C)COc3cccc4c3C(N)=NS(=O)(=O)C4)ccn2)C1=O.COCCNc1cc(C(=O)NC(C)(C)COc2cccc3c2C(N)=NS(=O)(=O)C3)ccn1.Cc1cc(C)n(-c2cc(C(=O)NC(C)(C)COc3cccc4c3C(N)=NS(=O)(=O)C4)ccn2)n1
InChIInChI=1S/C23H26N6O4S.C23H27N5O4S.C22H24N6O6S.C22H28N6O4S.C21H27N5O5S.C21H27N5O4S.C19H21N3O4S.C2H4O2/c1-14-10-15(2)29(27-14)19-11-16(8-9-25-19)22(30)26-23(3,4)13-33-18-7-5-6-17-12-34(31,32)28-21(24)20(17)18;1-15-6-5-11-28(15)19-12-16(9-10-25-19)22(29)26-23(2,3)14-32-18-8-4-7-17-13-33(30,31)27-21(24)20(17)18;1-22(2,12-34-15-6-4-5-14-11-35(32,33)26-19(23)18(14)15)25-20(30)13-7-8-24-16(9-13)28-17(29)10-27(3)21(28)31;1-22(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;1-21(2,25-20(27)14-7-8-23-17(11-14)24-9-10-30-3)13-31-16-6-4-5-15-12-32(28,29)26-19(22)18(15)16;1-4-9-23-17-11-14(8-10-24-17)20(27)25-21(2,3)13-30-16-7-5-6-15-12-31(28,29)26-19(22)18(15)16;1-19(2,21-18(23)13-7-4-3-5-8-13)12-26-15-10-6-9-14-11-27(24,25)22-17(20)16(14)15;1-2(3)4/h5-11H,12-13H2,1-4H3,(H2,24,28)(H,26,30);4,7-10,12H,1,5-6,11,13-14H2,2-3H3,(H2,24,27)(H,26,29);4-9H,10-12H2,1-3H3,(H2,23,26)(H,25,30);3-7,12,24H,8-11,13-14H2,1-2H3,(H2,23,27)(H,26,29);4-8,11H,9-10,12-13H2,1-3H3,(H2,22,26)(H,23,24)(H,25,27);5-8,10-11H,4,9,12-13H2,1-3H3,(H2,22,26)(H,23,24)(H,25,27);3-10H,11-12H2,1-2H3,(H2,20,22)(H,21,23);1H3,(H,3,4)/p+1
InChIKeyYYVCJPMFAJEJHQ-UHFFFAOYSA-O
XLogP9.80
TPSA1005.41 Ų
H-Bond Donors18
H-Bond Acceptors51
Rotatable Bonds46
Heavy Atoms229
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003280.85
LogP ≤ 59.80
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

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

Analyze acetic acid;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(3,5-dimethylpyrazol-1-yl)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methoxyethylamino)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylidenepyrrolidin-1-yl)pyridine-4-carboxamide;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;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(propylamino)pyridine-4-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(3,5-dimethylpyrazol-1-yl)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methoxyethylamino)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylidenepyrrolidin-1-yl)pyridine-4-carboxamide;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;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(propylamino)pyridine-4-carboxamide?
The IUPAC name of acetic acid;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(3,5-dimethylpyrazol-1-yl)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methoxyethylamino)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylidenepyrrolidin-1-yl)pyridine-4-carboxamide;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;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(propylamino)pyridine-4-carboxamide (CID 158224445) is acetic acid;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(3,5-dimethylpyrazol-1-yl)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methoxyethylamino)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylidenepyrrolidin-1-yl)pyridine-4-carboxamide;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;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(propylamino)pyridine-4-carboxamide.
What is the SMILES notation for acetic acid;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(3,5-dimethylpyrazol-1-yl)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methoxyethylamino)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylidenepyrrolidin-1-yl)pyridine-4-carboxamide;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;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(propylamino)pyridine-4-carboxamide?
The canonical SMILES for acetic acid;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(3,5-dimethylpyrazol-1-yl)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methoxyethylamino)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylidenepyrrolidin-1-yl)pyridine-4-carboxamide;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;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(propylamino)pyridine-4-carboxamide is C=C1CCCN1c1cc(C(=O)NC(C)(C)COc2cccc3c2C(N)=NS(=O)(=O)C3)ccn1.CC(=O)O.CC(C)(COc1cccc2c1C(N)=NS(=O)(=O)C2)NC(=O)c1ccccc1.CC(C)(COc1cccc2c1C(N)=NS(=O)(=O)C2)NC(=O)c1ccnc(N2CC[NH2+]CC2)c1.CCCNc1cc(C(=O)NC(C)(C)COc2cccc3c2C(N)=NS(=O)(=O)C3)ccn1.CN1CC(=O)N(c2cc(C(=O)NC(C)(C)COc3cccc4c3C(N)=NS(=O)(=O)C4)ccn2)C1=O.COCCNc1cc(C(=O)NC(C)(C)COc2cccc3c2C(N)=NS(=O)(=O)C3)ccn1.Cc1cc(C)n(-c2cc(C(=O)NC(C)(C)COc3cccc4c3C(N)=NS(=O)(=O)C4)ccn2)n1.
What is the InChIKey of acetic acid;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(3,5-dimethylpyrazol-1-yl)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methoxyethylamino)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylidenepyrrolidin-1-yl)pyridine-4-carboxamide;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;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(propylamino)pyridine-4-carboxamide?
The InChIKey is YYVCJPMFAJEJHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N6O4S.C23H27N5O4S.C22H24N6O6S.C22H28N6O4S.C21H27N5O5S.C21H27N5O4S.C19H21N3O4S.C2H4O2/c1-14-10-15(2)29(27-14)19-11-16(8-9-25-19)22(30)26-23(3,4)13-33-18-7-5-6-17-12-34(31,32)28-21(24)20(17)18;1-15-6-5-11-28(15)19-12-16(9-10-25-19)22(29)26-23(2,3)14-32-18-8-4-7-17-13-33(30,31)27-21(24)20(17)18;1-22(2,12-34-15-6-4-5-14-11-35(32,33)26-19(23)18(14)15)25-20(30)13-7-8-24-16(9-13)28-17(29)10-27(3)21(28)31;1-22(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;1-21(2,25-20(27)14-7-8-23-17(11-14)24-9-10-30-3)13-31-16-6-4-5-15-12-32(28,29)26-19(22)18(15)16;1-4-9-23-17-11-14(8-10-24-17)20(27)25-21(2,3)13-30-16-7-5-6-15-12-31(28,29)26-19(22)18(15)16;1-19(2,21-18(23)13-7-4-3-5-8-13)12-26-15-10-6-9-14-11-27(24,25)22-17(20)16(14)15;1-2(3)4/h5-11H,12-13H2,1-4H3,(H2,24,28)(H,26,30);4,7-10,12H,1,5-6,11,13-14H2,2-3H3,(H2,24,27)(H,26,29);4-9H,10-12H2,1-3H3,(H2,23,26)(H,25,30);3-7,12,24H,8-11,13-14H2,1-2H3,(H2,23,27)(H,26,29);4-8,11H,9-10,12-13H2,1-3H3,(H2,22,26)(H,23,24)(H,25,27);5-8,10-11H,4,9,12-13H2,1-3H3,(H2,22,26)(H,23,24)(H,25,27);3-10H,11-12H2,1-2H3,(H2,20,22)(H,21,23);1H3,(H,3,4)/p+1.
What are the key properties of acetic acid;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(3,5-dimethylpyrazol-1-yl)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methoxyethylamino)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylidenepyrrolidin-1-yl)pyridine-4-carboxamide;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;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(propylamino)pyridine-4-carboxamide?
acetic acid;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(3,5-dimethylpyrazol-1-yl)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methoxyethylamino)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylidenepyrrolidin-1-yl)pyridine-4-carboxamide;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;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(propylamino)pyridine-4-carboxamide has a molecular weight of 3280.85 g/mol, XLogP of 9.80, 46 rotatable bonds, 18 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(3,5-dimethylpyrazol-1-yl)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methoxyethylamino)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-methylidenepyrrolidin-1-yl)pyridine-4-carboxamide;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;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(propylamino)pyridine-4-carboxamide is sourced from PubChem (CID 158224445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).