[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone

C128H146FN19O27S6 — CID 161184869

About [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone

[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone (PubChem CID 161184869) has the molecular formula C128H146FN19O27S6 and a molecular weight of 2594.08 g/mol. Its IUPAC name is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

• Compound Name: [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone
• PubChem CID: 161184869
• Molecular Formula: C128H146FN19O27S6
• Molecular Weight: 2594.08 g/mol
• Exact Mass: 2591.89
• IUPAC Name: [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone
• SMILES: COc1ccccc1C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1.Cc1cccc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)c1.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)C4CCCC4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4cccc5c4OCCO5)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccccc4F)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccccn4)C3)c21
• InChI: InChI=1S/C23H25N3O6S.C22H25N3O5S.C22H25N3O4S.C21H22FN3O4S.C20H22N4O4S.C20H27N3O4S/c24-22-20-16(14-33(28,29)25-22)5-1-7-18(20)32-13-15-4-3-9-26(12-15)23(27)17-6-2-8-19-21(17)31-11-10-30-19;1-29-18-9-3-2-8-17(18)22(26)25-11-5-6-15(12-25)13-30-19-10-4-7-16-14-31(27,28)24-21(23)20(16)19;1-15-5-2-7-17(11-15)22(26)25-10-4-6-16(12-25)13-29-19-9-3-8-18-14-30(27,28)24-21(23)20(18)19;22-17-8-2-1-7-16(17)21(26)25-10-4-5-14(11-25)12-29-18-9-3-6-15-13-30(27,28)24-20(23)19(15)18;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;21-19-18-16(13-28(25,26)22-19)8-3-9-17(18)27-12-14-5-4-10-23(11-14)20(24)15-6-1-2-7-15/h1-2,5-8,15H,3-4,9-14H2,(H2,24,25);2-4,7-10,15H,5-6,11-14H2,1H3,(H2,23,24);2-3,5,7-9,11,16H,4,6,10,12-14H2,1H3,(H2,23,24);1-3,6-9,14H,4-5,10-13H2,(H2,23,24);1-3,6-9,14H,4-5,10-13H2,(H2,21,23);3,8-9,14-15H,1-2,4-7,10-13H2,(H2,21,22)/t2*15-;16-;3*14-/m000000/s1
• InChIKey: USYMOEJBENGOEX-GXSQUIGMSA-N
• XLogP: 12.50
• TPSA: 652.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 25
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2594.08
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone?

The IUPAC name of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone (CID 161184869) is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methylphenyl)methanone;[(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 [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone?

The canonical SMILES for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone is COc1ccccc1C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1.Cc1cccc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)c1.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)C4CCCC4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4cccc5c4OCCO5)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccccc4F)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccccn4)C3)c21.

What is the InChIKey of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone?

The InChIKey is USYMOEJBENGOEX-GXSQUIGMSA-N. The full InChI is InChI=1S/C23H25N3O6S.C22H25N3O5S.C22H25N3O4S.C21H22FN3O4S.C20H22N4O4S.C20H27N3O4S/c24-22-20-16(14-33(28,29)25-22)5-1-7-18(20)32-13-15-4-3-9-26(12-15)23(27)17-6-2-8-19-21(17)31-11-10-30-19;1-29-18-9-3-2-8-17(18)22(26)25-11-5-6-15(12-25)13-30-19-10-4-7-16-14-31(27,28)24-21(23)20(16)19;1-15-5-2-7-17(11-15)22(26)25-10-4-6-16(12-25)13-29-19-9-3-8-18-14-30(27,28)24-21(23)20(18)19;22-17-8-2-1-7-16(17)21(26)25-10-4-5-14(11-25)12-29-18-9-3-6-15-13-30(27,28)24-20(23)19(15)18;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;21-19-18-16(13-28(25,26)22-19)8-3-9-17(18)27-12-14-5-4-10-23(11-14)20(24)15-6-1-2-7-15/h1-2,5-8,15H,3-4,9-14H2,(H2,24,25);2-4,7-10,15H,5-6,11-14H2,1H3,(H2,23,24);2-3,5,7-9,11,16H,4,6,10,12-14H2,1H3,(H2,23,24);1-3,6-9,14H,4-5,10-13H2,(H2,23,24);1-3,6-9,14H,4-5,10-13H2,(H2,21,23);3,8-9,14-15H,1-2,4-7,10-13H2,(H2,21,22)/t2*15-;16-;3*14-/m000000/s1.

What are the key properties of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone?

[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methylphenyl)methanone;[(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 2594.08 g/mol, XLogP of 12.50, 25 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methylphenyl)methanone;[(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 161184869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).