1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-phenylpropan-1-one;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-2-ylpropan-1-one;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone)

C129H148N22O24S6 — CID 159667615

About 1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-phenylpropan-1-one;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-2-ylpropan-1-one;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone)

1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-phenylpropan-1-one;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-2-ylpropan-1-one;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone) (PubChem CID 159667615) has the molecular formula C129H148N22O24S6 and a molecular weight of 2583.13 g/mol. Its IUPAC name is 1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-phenylpropan-1-one;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-2-ylpropan-1-one;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone).

Molecular Properties

• Compound Name: 1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-phenylpropan-1-one;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-2-ylpropan-1-one;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone)
• PubChem CID: 159667615
• Molecular Formula: C129H148N22O24S6
• Molecular Weight: 2583.13 g/mol
• Exact Mass: 2580.94
• IUPAC Name: 1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-phenylpropan-1-one;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-2-ylpropan-1-one;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone)
• SMILES: CC(C)(C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1)c1ccccc1.CC(C)(C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1)c1ccccn1.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)c3ccccn3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)Cc4ccccc4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccccn4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccccn4)C3)c21
• InChI: InChI=1S/C24H29N3O4S.C23H28N4O4S.C22H25N3O4S.3C20H22N4O4S/c1-24(2,19-10-4-3-5-11-19)23(28)27-13-7-8-17(14-27)15-31-20-12-6-9-18-16-32(29,30)26-22(25)21(18)20;1-23(2,19-10-3-4-11-25-19)22(28)27-12-6-7-16(13-27)14-31-18-9-5-8-17-15-32(29,30)26-21(24)20(17)18;23-22-21-18(15-30(27,28)24-22)9-4-10-19(21)29-14-17-8-5-11-25(13-17)20(26)12-16-6-2-1-3-7-16;21-19-18-14(13-29(26,27)23-19)6-5-9-17(18)28-12-15-7-2-4-11-24(15)20(25)16-8-1-3-10-22-16;2*21-19-18-15(13-29(26,27)23-19)6-3-8-17(18)28-12-14-5-4-10-24(11-14)20(25)16-7-1-2-9-22-16/h3-6,9-12,17H,7-8,13-16H2,1-2H3,(H2,25,26);3-5,8-11,16H,6-7,12-15H2,1-2H3,(H2,24,26);1-4,6-7,9-10,17H,5,8,11-15H2,(H2,23,24);1,3,5-6,8-10,15H,2,4,7,11-13H2,(H2,21,23);2*1-3,6-9,14H,4-5,10-13H2,(H2,21,23)/t17-;16-;17-;15-;2*14-/m000100/s1
• InChIKey: MTPNTNXURJYJJI-CTDDUJAQSA-N
• XLogP: 11.98
• TPSA: 663.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 27
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2583.13
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-phenylpropan-1-one;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-2-ylpropan-1-one;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone)?

The IUPAC name of 1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-phenylpropan-1-one;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-2-ylpropan-1-one;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone) (CID 159667615) is 1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-phenylpropan-1-one;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-2-ylpropan-1-one;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone).

What is the SMILES notation for 1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-phenylpropan-1-one;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-2-ylpropan-1-one;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone)?

The canonical SMILES for 1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-phenylpropan-1-one;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-2-ylpropan-1-one;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone) is CC(C)(C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1)c1ccccc1.CC(C)(C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1)c1ccccn1.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)c3ccccn3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)Cc4ccccc4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccccn4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccccn4)C3)c21.

What is the InChIKey of 1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-phenylpropan-1-one;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-2-ylpropan-1-one;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone)?

The InChIKey is MTPNTNXURJYJJI-CTDDUJAQSA-N. The full InChI is InChI=1S/C24H29N3O4S.C23H28N4O4S.C22H25N3O4S.3C20H22N4O4S/c1-24(2,19-10-4-3-5-11-19)23(28)27-13-7-8-17(14-27)15-31-20-12-6-9-18-16-32(29,30)26-22(25)21(18)20;1-23(2,19-10-3-4-11-25-19)22(28)27-12-6-7-16(13-27)14-31-18-9-5-8-17-15-32(29,30)26-21(24)20(17)18;23-22-21-18(15-30(27,28)24-22)9-4-10-19(21)29-14-17-8-5-11-25(13-17)20(26)12-16-6-2-1-3-7-16;21-19-18-14(13-29(26,27)23-19)6-5-9-17(18)28-12-15-7-2-4-11-24(15)20(25)16-8-1-3-10-22-16;2*21-19-18-15(13-29(26,27)23-19)6-3-8-17(18)28-12-14-5-4-10-24(11-14)20(25)16-7-1-2-9-22-16/h3-6,9-12,17H,7-8,13-16H2,1-2H3,(H2,25,26);3-5,8-11,16H,6-7,12-15H2,1-2H3,(H2,24,26);1-4,6-7,9-10,17H,5,8,11-15H2,(H2,23,24);1,3,5-6,8-10,15H,2,4,7,11-13H2,(H2,21,23);2*1-3,6-9,14H,4-5,10-13H2,(H2,21,23)/t17-;16-;17-;15-;2*14-/m000100/s1.

What are the key properties of 1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-phenylpropan-1-one;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-2-ylpropan-1-one;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone)?

1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-phenylpropan-1-one;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-2-ylpropan-1-one;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone) has a molecular weight of 2583.13 g/mol, XLogP of 11.98, 27 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-phenylpropan-1-one;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-2-ylpropan-1-one;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone) is sourced from PubChem (CID 159667615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).