N-[6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl]acetamide;N-[6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl]-2,2-dimethylpropanamide;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one;bis(2,2-dioxo-5-[[1-[1-(propylamino)ethenyl]cyclopropyl]methoxy]-1H-2λ6,3-benzothiazin-4-amine)

C104H146N18O22S6 — CID 162093412

About N-[6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl]acetamide;N-[6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl]-2,2-dimethylpropanamide;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one;bis(2,2-dioxo-5-[[1-[1-(propylamino)ethenyl]cyclopropyl]methoxy]-1H-2λ6,3-benzothiazin-4-amine)

N-[6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl]acetamide;N-[6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl]-2,2-dimethylpropanamide;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one;bis(2,2-dioxo-5-[[1-[1-(propylamino)ethenyl]cyclopropyl]methoxy]-1H-2λ6,3-benzothiazin-4-amine) (PubChem CID 162093412) has the molecular formula C104H146N18O22S6 and a molecular weight of 2192.82 g/mol. Its IUPAC name is N-[6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl]acetamide;N-[6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl]-2,2-dimethylpropanamide;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one;bis(2,2-dioxo-5-[[1-[1-(propylamino)ethenyl]cyclopropyl]methoxy]-1H-2λ6,3-benzothiazin-4-amine).

Molecular Properties

• Compound Name: N-[6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl]acetamide;N-[6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl]-2,2-dimethylpropanamide;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one;bis(2,2-dioxo-5-[[1-[1-(propylamino)ethenyl]cyclopropyl]methoxy]-1H-2λ6,3-benzothiazin-4-amine)
• PubChem CID: 162093412
• Molecular Formula: C104H146N18O22S6
• Molecular Weight: 2192.82 g/mol
• Exact Mass: 2190.92
• IUPAC Name: N-[6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl]acetamide;N-[6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl]-2,2-dimethylpropanamide;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one;bis(2,2-dioxo-5-[[1-[1-(propylamino)ethenyl]cyclopropyl]methoxy]-1H-2λ6,3-benzothiazin-4-amine)
• SMILES: C=C(NCCC)C1(COc2cccc3c2C(N)=NS(=O)(=O)C3)CC1.C=C(NCCC)C1(COc2cccc3c2C(N)=NS(=O)(=O)C3)CC1.CC(=O)NCCCCCCOc1cccc2c1C(N)=NS(=O)(=O)C2.CC(C)(C)C(=O)N1CCC[C@@H]1COc1cccc2c1C(N)=NS(=O)(=O)C2.CC(C)(C)C(=O)NCCCCCCOc1cccc2c1C(N)=NS(=O)(=O)C2.CC(C)C(=O)N1CCC[C@@H]1COc1cccc2c1C(N)=NS(=O)(=O)C2
• InChI: InChI=1S/C19H29N3O4S.C18H25N3O4S.C17H23N3O4S.2C17H23N3O3S.C16H23N3O4S/c1-19(2,3)18(23)21-11-6-4-5-7-12-26-15-10-8-9-14-13-27(24,25)22-17(20)16(14)15;1-18(2,3)17(22)21-9-5-7-13(21)10-25-14-8-4-6-12-11-26(23,24)20-16(19)15(12)14;1-11(2)17(21)20-8-4-6-13(20)9-24-14-7-3-5-12-10-25(22,23)19-16(18)15(12)14;2*1-3-9-19-12(2)17(7-8-17)11-23-14-6-4-5-13-10-24(21,22)20-16(18)15(13)14;1-12(20)18-9-4-2-3-5-10-23-14-8-6-7-13-11-24(21,22)19-16(17)15(13)14/h8-10H,4-7,11-13H2,1-3H3,(H2,20,22)(H,21,23);4,6,8,13H,5,7,9-11H2,1-3H3,(H2,19,20);3,5,7,11,13H,4,6,8-10H2,1-2H3,(H2,18,19);2*4-6,19H,2-3,7-11H2,1H3,(H2,18,20);6-8H,2-5,9-11H2,1H3,(H2,17,19)(H,18,20)/t;2*13-;;;/m.11.../s1
• InChIKey: ZDXOLHIZTSHOSU-BUCGXUJYSA-N
• XLogP: 10.37
• TPSA: 613.38 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 37
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2192.82
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl]acetamide;N-[6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl]-2,2-dimethylpropanamide;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one;bis(2,2-dioxo-5-[[1-[1-(propylamino)ethenyl]cyclopropyl]methoxy]-1H-2λ6,3-benzothiazin-4-amine)?

The IUPAC name of N-[6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl]acetamide;N-[6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl]-2,2-dimethylpropanamide;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one;bis(2,2-dioxo-5-[[1-[1-(propylamino)ethenyl]cyclopropyl]methoxy]-1H-2λ6,3-benzothiazin-4-amine) (CID 162093412) is N-[6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl]acetamide;N-[6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl]-2,2-dimethylpropanamide;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one;bis(2,2-dioxo-5-[[1-[1-(propylamino)ethenyl]cyclopropyl]methoxy]-1H-2λ6,3-benzothiazin-4-amine).

What is the SMILES notation for N-[6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl]acetamide;N-[6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl]-2,2-dimethylpropanamide;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one;bis(2,2-dioxo-5-[[1-[1-(propylamino)ethenyl]cyclopropyl]methoxy]-1H-2λ6,3-benzothiazin-4-amine)?

The canonical SMILES for N-[6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl]acetamide;N-[6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl]-2,2-dimethylpropanamide;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one;bis(2,2-dioxo-5-[[1-[1-(propylamino)ethenyl]cyclopropyl]methoxy]-1H-2λ6,3-benzothiazin-4-amine) is C=C(NCCC)C1(COc2cccc3c2C(N)=NS(=O)(=O)C3)CC1.C=C(NCCC)C1(COc2cccc3c2C(N)=NS(=O)(=O)C3)CC1.CC(=O)NCCCCCCOc1cccc2c1C(N)=NS(=O)(=O)C2.CC(C)(C)C(=O)N1CCC[C@@H]1COc1cccc2c1C(N)=NS(=O)(=O)C2.CC(C)(C)C(=O)NCCCCCCOc1cccc2c1C(N)=NS(=O)(=O)C2.CC(C)C(=O)N1CCC[C@@H]1COc1cccc2c1C(N)=NS(=O)(=O)C2.

What is the InChIKey of N-[6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl]acetamide;N-[6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl]-2,2-dimethylpropanamide;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one;bis(2,2-dioxo-5-[[1-[1-(propylamino)ethenyl]cyclopropyl]methoxy]-1H-2λ6,3-benzothiazin-4-amine)?

The InChIKey is ZDXOLHIZTSHOSU-BUCGXUJYSA-N. The full InChI is InChI=1S/C19H29N3O4S.C18H25N3O4S.C17H23N3O4S.2C17H23N3O3S.C16H23N3O4S/c1-19(2,3)18(23)21-11-6-4-5-7-12-26-15-10-8-9-14-13-27(24,25)22-17(20)16(14)15;1-18(2,3)17(22)21-9-5-7-13(21)10-25-14-8-4-6-12-11-26(23,24)20-16(19)15(12)14;1-11(2)17(21)20-8-4-6-13(20)9-24-14-7-3-5-12-10-25(22,23)19-16(18)15(12)14;2*1-3-9-19-12(2)17(7-8-17)11-23-14-6-4-5-13-10-24(21,22)20-16(18)15(13)14;1-12(20)18-9-4-2-3-5-10-23-14-8-6-7-13-11-24(21,22)19-16(17)15(13)14/h8-10H,4-7,11-13H2,1-3H3,(H2,20,22)(H,21,23);4,6,8,13H,5,7,9-11H2,1-3H3,(H2,19,20);3,5,7,11,13H,4,6,8-10H2,1-2H3,(H2,18,19);2*4-6,19H,2-3,7-11H2,1H3,(H2,18,20);6-8H,2-5,9-11H2,1H3,(H2,17,19)(H,18,20)/t;2*13-;;;/m.11.../s1.

What are the key properties of N-[6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl]acetamide;N-[6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl]-2,2-dimethylpropanamide;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one;bis(2,2-dioxo-5-[[1-[1-(propylamino)ethenyl]cyclopropyl]methoxy]-1H-2λ6,3-benzothiazin-4-amine)?

N-[6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl]acetamide;N-[6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl]-2,2-dimethylpropanamide;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one;bis(2,2-dioxo-5-[[1-[1-(propylamino)ethenyl]cyclopropyl]methoxy]-1H-2λ6,3-benzothiazin-4-amine) has a molecular weight of 2192.82 g/mol, XLogP of 10.37, 37 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl]acetamide;N-[6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl]-2,2-dimethylpropanamide;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one;bis(2,2-dioxo-5-[[1-[1-(propylamino)ethenyl]cyclopropyl]methoxy]-1H-2λ6,3-benzothiazin-4-amine) is sourced from PubChem (CID 162093412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).