[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone);[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one)

C133H154N20O24S6 — CID 159622770

About [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone);[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one)

[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone);[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one) (PubChem CID 159622770) has the molecular formula C133H154N20O24S6 and a molecular weight of 2609.21 g/mol. Its IUPAC name is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone);[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one).

Molecular Properties

• Compound Name: [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone);[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one)
• PubChem CID: 159622770
• Molecular Formula: C133H154N20O24S6
• Molecular Weight: 2609.21 g/mol
• Exact Mass: 2606.98
• IUPAC Name: [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone);[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one)
• SMILES: CN(C)c1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)ccn1.NC1=NS(=O)(=O)Cc2cccc(OCC3CCCN(C(=O)c4ccccc4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)CCc3ccccc3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)CCc3ccccc3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)Cc3ccccc3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)Cc3ccccc3)c21
• InChI: InChI=1S/2C23H27N3O4S.C22H27N5O4S.2C22H25N3O4S.C21H23N3O4S/c2*24-23-22-18(16-31(28,29)25-23)9-6-11-20(22)30-15-19-10-4-5-14-26(19)21(27)13-12-17-7-2-1-3-8-17;1-26(2)19-11-16(8-9-24-19)22(28)27-10-4-5-15(12-27)13-31-18-7-3-6-17-14-32(29,30)25-21(23)20(17)18;2*23-22-21-17(15-30(27,28)24-22)9-6-11-19(21)29-14-18-10-4-5-12-25(18)20(26)13-16-7-2-1-3-8-16;22-20-19-17(14-29(26,27)23-20)9-4-10-18(19)28-13-15-6-5-11-24(12-15)21(25)16-7-2-1-3-8-16/h2*1-3,6-9,11,19H,4-5,10,12-16H2,(H2,24,25);3,6-9,11,15H,4-5,10,12-14H2,1-2H3,(H2,23,25);2*1-3,6-9,11,18H,4-5,10,12-15H2,(H2,23,24);1-4,7-10,15H,5-6,11-14H2,(H2,22,23)/t2*19-;15-;2*18-;/m11011./s1
• InChIKey: MOCGSEIAQOFKKA-FERCCGRZSA-N
• XLogP: 13.53
• TPSA: 628.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 31
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2609.21
LogP ≤ 5	13.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

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]-[2-(dimethylamino)-4-pyridinyl]methanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone);[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one)?

The IUPAC name of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone);[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one) (CID 159622770) is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone);[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one).

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

The canonical SMILES for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone);[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one) is CN(C)c1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)ccn1.NC1=NS(=O)(=O)Cc2cccc(OCC3CCCN(C(=O)c4ccccc4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)CCc3ccccc3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)CCc3ccccc3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)Cc3ccccc3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)Cc3ccccc3)c21.

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

The InChIKey is MOCGSEIAQOFKKA-FERCCGRZSA-N. The full InChI is InChI=1S/2C23H27N3O4S.C22H27N5O4S.2C22H25N3O4S.C21H23N3O4S/c2*24-23-22-18(16-31(28,29)25-23)9-6-11-20(22)30-15-19-10-4-5-14-26(19)21(27)13-12-17-7-2-1-3-8-17;1-26(2)19-11-16(8-9-24-19)22(28)27-10-4-5-15(12-27)13-31-18-7-3-6-17-14-32(29,30)25-21(23)20(17)18;2*23-22-21-17(15-30(27,28)24-22)9-6-11-19(21)29-14-18-10-4-5-12-25(18)20(26)13-16-7-2-1-3-8-16;22-20-19-17(14-29(26,27)23-20)9-4-10-18(19)28-13-15-6-5-11-24(12-15)21(25)16-7-2-1-3-8-16/h2*1-3,6-9,11,19H,4-5,10,12-16H2,(H2,24,25);3,6-9,11,15H,4-5,10,12-14H2,1-2H3,(H2,23,25);2*1-3,6-9,11,18H,4-5,10,12-15H2,(H2,23,24);1-4,7-10,15H,5-6,11-14H2,(H2,22,23)/t2*19-;15-;2*18-;/m11011./s1.

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

[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone);[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one) has a molecular weight of 2609.21 g/mol, XLogP of 13.53, 31 rotatable bonds, 6 hydrogen bond donors, and 32 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]-[2-(dimethylamino)-4-pyridinyl]methanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone);[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;bis(1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one) is sourced from PubChem (CID 159622770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).