N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]cyclobutyl]-3-(dimethylamino)benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-ethylpyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-(2-methylpropanoylamino)benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-phenylbenzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-propan-2-ylpyridine-4-carboxamide

C111H129N19O21S5 — CID 157463368

IUPACN-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]cyclobutyl]-3-(dimethylamino)benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-ethylpyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-(2-methylpropanoylamino)benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-phenylbenzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-propan-2-ylpyridine-4-carboxamide
SMILESCC(C)(COc1cccc2c1C(N)=NS(=O)(=O)C2)NC(=O)c1cccc(-c2ccccc2)c1.CC(C)C(=O)Nc1cccc(C(=O)NC(C)(C)COc2cccc3c2C(N)=NS(=O)(=O)C3)c1.CC(C)c1cc(C(=O)NC(C)(C)COc2cccc3c2C(N)=NS(=O)(=O)C3)ccn1.CCc1cc(C(=O)NC(C)(C)COc2cccc3c2C(N)=NS(=O)(=O)C3)ccn1.CN(C)c1cccc(C(=O)NC2(COc3cccc4c3C(N)=NS(=O)(=O)C4)CCC2)c1
InChIInChI=1S/C25H25N3O4S.C23H28N4O5S.C22H26N4O4S.C21H26N4O4S.C20H24N4O4S/c1-25(2,16-32-21-13-7-12-20-15-33(30,31)28-23(26)22(20)21)27-24(29)19-11-6-10-18(14-19)17-8-4-3-5-9-17;1-14(2)21(28)25-17-9-5-7-15(11-17)22(29)26-23(3,4)13-32-18-10-6-8-16-12-33(30,31)27-20(24)19(16)18;1-26(2)17-8-3-6-15(12-17)21(27)24-22(10-5-11-22)14-30-18-9-4-7-16-13-31(28,29)25-20(23)19(16)18;1-13(2)16-10-14(8-9-23-16)20(26)24-21(3,4)12-29-17-7-5-6-15-11-30(27,28)25-19(22)18(15)17;1-4-15-10-13(8-9-22-15)19(25)23-20(2,3)12-28-16-7-5-6-14-11-29(26,27)24-18(21)17(14)16/h3-14H,15-16H2,1-2H3,(H2,26,28)(H,27,29);5-11,14H,12-13H2,1-4H3,(H2,24,27)(H,25,28)(H,26,29);3-4,6-9,12H,5,10-11,13-14H2,1-2H3,(H2,23,25)(H,24,27);5-10,13H,11-12H2,1-4H3,(H2,22,25)(H,24,26);5-10H,4,11-12H2,1-3H3,(H2,21,24)(H,23,25)
InChIKeyBUEOHHFBWDRJMM-UHFFFAOYSA-N
MW2225.70 g/mol
LogP12.06
Rot. Bonds31

About N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]cyclobutyl]-3-(dimethylamino)benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-ethylpyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-(2-methylpropanoylamino)benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-phenylbenzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-propan-2-ylpyridine-4-carboxamide

N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]cyclobutyl]-3-(dimethylamino)benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-ethylpyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-(2-methylpropanoylamino)benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-phenylbenzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-propan-2-ylpyridine-4-carboxamide (PubChem CID 157463368) has the molecular formula C111H129N19O21S5 and a molecular weight of 2225.70 g/mol. Its IUPAC name is N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]cyclobutyl]-3-(dimethylamino)benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-ethylpyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-(2-methylpropanoylamino)benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-phenylbenzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-propan-2-ylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]cyclobutyl]-3-(dimethylamino)benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-ethylpyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-(2-methylpropanoylamino)benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-phenylbenzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-propan-2-ylpyridine-4-carboxamide
PubChem CID157463368
Molecular FormulaC111H129N19O21S5
Molecular Weight2225.70 g/mol
Exact Mass2223.82
IUPAC NameN-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]cyclobutyl]-3-(dimethylamino)benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-ethylpyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-(2-methylpropanoylamino)benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-phenylbenzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-propan-2-ylpyridine-4-carboxamide
SMILESCC(C)(COc1cccc2c1C(N)=NS(=O)(=O)C2)NC(=O)c1cccc(-c2ccccc2)c1.CC(C)C(=O)Nc1cccc(C(=O)NC(C)(C)COc2cccc3c2C(N)=NS(=O)(=O)C3)c1.CC(C)c1cc(C(=O)NC(C)(C)COc2cccc3c2C(N)=NS(=O)(=O)C3)ccn1.CCc1cc(C(=O)NC(C)(C)COc2cccc3c2C(N)=NS(=O)(=O)C3)ccn1.CN(C)c1cccc(C(=O)NC2(COc3cccc4c3C(N)=NS(=O)(=O)C4)CCC2)c1
InChIInChI=1S/C25H25N3O4S.C23H28N4O5S.C22H26N4O4S.C21H26N4O4S.C20H24N4O4S/c1-25(2,16-32-21-13-7-12-20-15-33(30,31)28-23(26)22(20)21)27-24(29)19-11-6-10-18(14-19)17-8-4-3-5-9-17;1-14(2)21(28)25-17-9-5-7-15(11-17)22(29)26-23(3,4)13-32-18-10-6-8-16-12-33(30,31)27-20(24)19(16)18;1-26(2)17-8-3-6-15(12-17)21(27)24-22(10-5-11-22)14-30-18-9-4-7-16-13-31(28,29)25-20(23)19(16)18;1-13(2)16-10-14(8-9-23-16)20(26)24-21(3,4)12-29-17-7-5-6-15-11-30(27,28)25-19(22)18(15)17;1-4-15-10-13(8-9-22-15)19(25)23-20(2,3)12-28-16-7-5-6-14-11-29(26,27)24-18(21)17(14)16/h3-14H,15-16H2,1-2H3,(H2,26,28)(H,27,29);5-11,14H,12-13H2,1-4H3,(H2,24,27)(H,25,28)(H,26,29);3-4,6-9,12H,5,10-11,13-14H2,1-2H3,(H2,23,25)(H,24,27);5-10,13H,11-12H2,1-4H3,(H2,22,25)(H,24,26);5-10H,4,11-12H2,1-3H3,(H2,21,24)(H,23,25)
InChIKeyBUEOHHFBWDRJMM-UHFFFAOYSA-N
XLogP12.06
TPSA612.37 Ų
H-Bond Donors11
H-Bond Acceptors29
Rotatable Bonds31
Heavy Atoms156
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002225.70
LogP ≤ 512.06
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1029

Analyze N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]cyclobutyl]-3-(dimethylamino)benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-ethylpyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-(2-methylpropanoylamino)benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-phenylbenzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-propan-2-ylpyridine-4-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]cyclobutyl]-3-(dimethylamino)benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-ethylpyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-(2-methylpropanoylamino)benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-phenylbenzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-propan-2-ylpyridine-4-carboxamide?
The IUPAC name of N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]cyclobutyl]-3-(dimethylamino)benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-ethylpyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-(2-methylpropanoylamino)benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-phenylbenzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-propan-2-ylpyridine-4-carboxamide (CID 157463368) is N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]cyclobutyl]-3-(dimethylamino)benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-ethylpyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-(2-methylpropanoylamino)benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-phenylbenzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-propan-2-ylpyridine-4-carboxamide.
What is the SMILES notation for N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]cyclobutyl]-3-(dimethylamino)benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-ethylpyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-(2-methylpropanoylamino)benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-phenylbenzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-propan-2-ylpyridine-4-carboxamide?
The canonical SMILES for N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]cyclobutyl]-3-(dimethylamino)benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-ethylpyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-(2-methylpropanoylamino)benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-phenylbenzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-propan-2-ylpyridine-4-carboxamide is CC(C)(COc1cccc2c1C(N)=NS(=O)(=O)C2)NC(=O)c1cccc(-c2ccccc2)c1.CC(C)C(=O)Nc1cccc(C(=O)NC(C)(C)COc2cccc3c2C(N)=NS(=O)(=O)C3)c1.CC(C)c1cc(C(=O)NC(C)(C)COc2cccc3c2C(N)=NS(=O)(=O)C3)ccn1.CCc1cc(C(=O)NC(C)(C)COc2cccc3c2C(N)=NS(=O)(=O)C3)ccn1.CN(C)c1cccc(C(=O)NC2(COc3cccc4c3C(N)=NS(=O)(=O)C4)CCC2)c1.
What is the InChIKey of N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]cyclobutyl]-3-(dimethylamino)benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-ethylpyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-(2-methylpropanoylamino)benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-phenylbenzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-propan-2-ylpyridine-4-carboxamide?
The InChIKey is BUEOHHFBWDRJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S.C23H28N4O5S.C22H26N4O4S.C21H26N4O4S.C20H24N4O4S/c1-25(2,16-32-21-13-7-12-20-15-33(30,31)28-23(26)22(20)21)27-24(29)19-11-6-10-18(14-19)17-8-4-3-5-9-17;1-14(2)21(28)25-17-9-5-7-15(11-17)22(29)26-23(3,4)13-32-18-10-6-8-16-12-33(30,31)27-20(24)19(16)18;1-26(2)17-8-3-6-15(12-17)21(27)24-22(10-5-11-22)14-30-18-9-4-7-16-13-31(28,29)25-20(23)19(16)18;1-13(2)16-10-14(8-9-23-16)20(26)24-21(3,4)12-29-17-7-5-6-15-11-30(27,28)25-19(22)18(15)17;1-4-15-10-13(8-9-22-15)19(25)23-20(2,3)12-28-16-7-5-6-14-11-29(26,27)24-18(21)17(14)16/h3-14H,15-16H2,1-2H3,(H2,26,28)(H,27,29);5-11,14H,12-13H2,1-4H3,(H2,24,27)(H,25,28)(H,26,29);3-4,6-9,12H,5,10-11,13-14H2,1-2H3,(H2,23,25)(H,24,27);5-10,13H,11-12H2,1-4H3,(H2,22,25)(H,24,26);5-10H,4,11-12H2,1-3H3,(H2,21,24)(H,23,25).
What are the key properties of N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]cyclobutyl]-3-(dimethylamino)benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-ethylpyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-(2-methylpropanoylamino)benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-phenylbenzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-propan-2-ylpyridine-4-carboxamide?
N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]cyclobutyl]-3-(dimethylamino)benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-ethylpyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-(2-methylpropanoylamino)benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-phenylbenzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-propan-2-ylpyridine-4-carboxamide has a molecular weight of 2225.70 g/mol, XLogP of 12.06, 31 rotatable bonds, 11 hydrogen bond donors, and 29 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)oxymethyl]cyclobutyl]-3-(dimethylamino)benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-ethylpyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-(2-methylpropanoylamino)benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-phenylbenzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-propan-2-ylpyridine-4-carboxamide is sourced from PubChem (CID 157463368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).