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]-6-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide;methane

C44H52N8O8S2 — CID 158463399

About 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]-6-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide;methane

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]-6-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide;methane (PubChem CID 158463399) has the molecular formula C44H52N8O8S2 and a molecular weight of 885.08 g/mol. Its IUPAC name is 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]-6-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide;methane.

Molecular Properties

• Compound Name: 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]-6-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide;methane
• PubChem CID: 158463399
• Molecular Formula: C44H52N8O8S2
• Molecular Weight: 885.08 g/mol
• Exact Mass: 884.33
• IUPAC Name: 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]-6-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide;methane
• SMILES: C.CC(C)(COc1cccc2c1C(N)=NS(=O)(=O)C2)NC(=O)c1ccccc1.CC1=NCc2nc3c(c(C(=O)NC(C)(C)COc4cccc5c4C(N)=NS(=O)(=O)C5)c21)CCC3
• InChI: InChI=1S/C24H27N5O4S.C19H21N3O4S.CH4/c1-13-19-17(10-26-13)27-16-8-5-7-15(16)21(19)23(30)28-24(2,3)12-33-18-9-4-6-14-11-34(31,32)29-22(25)20(14)18;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;/h4,6,9H,5,7-8,10-12H2,1-3H3,(H2,25,29)(H,28,30);3-10H,11-12H2,1-2H3,(H2,20,22)(H,21,23);1H4
• InChIKey: HFLOCVKBHQNOMD-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 246.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.08
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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]benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-6-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide;methane?

The IUPAC name of 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]-6-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide;methane (CID 158463399) is 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]-6-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide;methane.

What is the SMILES notation for 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]-6-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide;methane?

The canonical SMILES for 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]-6-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide;methane is C.CC(C)(COc1cccc2c1C(N)=NS(=O)(=O)C2)NC(=O)c1ccccc1.CC1=NCc2nc3c(c(C(=O)NC(C)(C)COc4cccc5c4C(N)=NS(=O)(=O)C5)c21)CCC3.

What is the InChIKey of 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]-6-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide;methane?

The InChIKey is HFLOCVKBHQNOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4S.C19H21N3O4S.CH4/c1-13-19-17(10-26-13)27-16-8-5-7-15(16)21(19)23(30)28-24(2,3)12-33-18-9-4-6-14-11-34(31,32)29-22(25)20(14)18;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;/h4,6,9H,5,7-8,10-12H2,1-3H3,(H2,25,29)(H,28,30);3-10H,11-12H2,1-2H3,(H2,20,22)(H,21,23);1H4.

What are the key properties of 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]-6-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide;methane?

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]-6-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide;methane has a molecular weight of 885.08 g/mol, XLogP of 4.49, 10 rotatable bonds, 4 hydrogen bond donors, and 12 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]benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-6-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide;methane is sourced from PubChem (CID 158463399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).