1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]butan-1-one;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclohexylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-methylbutan-1-one

C116H158N18O24S6 — CID 157081362

IUPAC1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]butan-1-one;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclohexylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCCC[C@@H]1COc1cccc2c1C(N)=NS(=O)(=O)C2.CCCC(=O)N1CCCC[C@@H]1COc1cccc2c1C(N)=NS(=O)(=O)C2.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)C3CCC3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)C3CCCC3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)C3CCCCC3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)C4CCC4)C3)c21
InChIInChI=1S/C21H29N3O4S.C20H27N3O4S.2C19H25N3O4S.C19H27N3O4S.C18H25N3O4S/c22-20-19-16(14-29(26,27)23-20)9-6-11-18(19)28-13-17-10-4-5-12-24(17)21(25)15-7-2-1-3-8-15;21-19-18-15(13-28(25,26)22-19)8-5-10-17(18)27-12-16-9-3-4-11-23(16)20(24)14-6-1-2-7-14;20-18-17-15(12-27(24,25)21-18)7-2-8-16(17)26-11-13-4-3-9-22(10-13)19(23)14-5-1-6-14;20-18-17-14(12-27(24,25)21-18)7-4-9-16(17)26-11-15-8-1-2-10-22(15)19(23)13-5-3-6-13;1-13(2)10-17(23)22-9-4-3-7-15(22)11-26-16-8-5-6-14-12-27(24,25)21-19(20)18(14)16;1-2-6-16(22)21-10-4-3-8-14(21)11-25-15-9-5-7-13-12-26(23,24)20-18(19)17(13)15/h6,9,11,15,17H,1-5,7-8,10,12-14H2,(H2,22,23);5,8,10,14,16H,1-4,6-7,9,11-13H2,(H2,21,22);2,7-8,13-14H,1,3-6,9-12H2,(H2,20,21);4,7,9,13,15H,1-3,5-6,8,10-12H2,(H2,20,21);5-6,8,13,15H,3-4,7,9-12H2,1-2H3,(H2,20,21);5,7,9,14H,2-4,6,8,10-12H2,1H3,(H2,19,20)/t17-;16-;13-;2*15-;14-/m110111/s1
InChIKeyADOXEFURRUVCJO-XCFPQIIGSA-N
MW2381.04 g/mol
LogP12.05
Rot. Bonds26

About 1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]butan-1-one;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclohexylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-methylbutan-1-one

1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]butan-1-one;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclohexylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 157081362) has the molecular formula C116H158N18O24S6 and a molecular weight of 2381.04 g/mol. Its IUPAC name is 1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]butan-1-one;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclohexylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]butan-1-one;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclohexylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-methylbutan-1-one
PubChem CID157081362
Molecular FormulaC116H158N18O24S6
Molecular Weight2381.04 g/mol
Exact Mass2379.00
IUPAC Name1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]butan-1-one;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclohexylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCCC[C@@H]1COc1cccc2c1C(N)=NS(=O)(=O)C2.CCCC(=O)N1CCCC[C@@H]1COc1cccc2c1C(N)=NS(=O)(=O)C2.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)C3CCC3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)C3CCCC3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)C3CCCCC3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)C4CCC4)C3)c21
InChIInChI=1S/C21H29N3O4S.C20H27N3O4S.2C19H25N3O4S.C19H27N3O4S.C18H25N3O4S/c22-20-19-16(14-29(26,27)23-20)9-6-11-18(19)28-13-17-10-4-5-12-24(17)21(25)15-7-2-1-3-8-15;21-19-18-15(13-28(25,26)22-19)8-5-10-17(18)27-12-16-9-3-4-11-23(16)20(24)14-6-1-2-7-14;20-18-17-15(12-27(24,25)21-18)7-2-8-16(17)26-11-13-4-3-9-22(10-13)19(23)14-5-1-6-14;20-18-17-14(12-27(24,25)21-18)7-4-9-16(17)26-11-15-8-1-2-10-22(15)19(23)13-5-3-6-13;1-13(2)10-17(23)22-9-4-3-7-15(22)11-26-16-8-5-6-14-12-27(24,25)21-19(20)18(14)16;1-2-6-16(22)21-10-4-3-8-14(21)11-25-15-9-5-7-13-12-26(23,24)20-18(19)17(13)15/h6,9,11,15,17H,1-5,7-8,10,12-14H2,(H2,22,23);5,8,10,14,16H,1-4,6-7,9,11-13H2,(H2,21,22);2,7-8,13-14H,1,3-6,9-12H2,(H2,20,21);4,7,9,13,15H,1-3,5-6,8,10-12H2,(H2,20,21);5-6,8,13,15H,3-4,7,9-12H2,1-2H3,(H2,20,21);5,7,9,14H,2-4,6,8,10-12H2,1H3,(H2,19,20)/t17-;16-;13-;2*15-;14-/m110111/s1
InChIKeyADOXEFURRUVCJO-XCFPQIIGSA-N
XLogP12.05
TPSA612.36 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds26
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002381.04
LogP ≤ 512.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Analyze 1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]butan-1-one;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclohexylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-methylbutan-1-one with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-methylbutan-1-one;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 159119662
1-[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]butan-1-one
CID 58429772
1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]ethanone
CID 147247749
(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-tert-butylpyrrolidine-1-carboxamide;(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-ethylpyrrolidine-1-carboxamide;(2S)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-ethylpyrrolidine-1-carboxamide;(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-methylpyrrolidine-1-carboxamide;1-[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]butan-1-one;(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-propan-2-ylpyrrolidine-1-carboxamide;(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-propylpyrrolidine-1-carboxamide;(3R)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-propylpyrrolidine-1-carboxamide
CID 159185926
1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]butan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclohexylmethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methoxyethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-methoxypropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(oxolan-2-yl)methanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]propan-1-one
CID 162089238
1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 152876735
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclohexylmethanone
CID 73213587
[(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
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(oxan-2-yl)methanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 159723986
[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone
CID 123232040
1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-pyrimidin-4-ylethanone
CID 149153601
bis((2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-ethylpyrrolidine-1-carboxamide);(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-methylpyrrolidine-1-carboxamide;(2S)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-propylcyclopentane-1-carboxamide;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]pyrrolidin-1-yl]butan-1-one
CID 157134394

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]butan-1-one;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclohexylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]butan-1-one;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclohexylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-methylbutan-1-one (CID 157081362) is 1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]butan-1-one;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclohexylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]butan-1-one;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclohexylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]butan-1-one;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclohexylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCCC[C@@H]1COc1cccc2c1C(N)=NS(=O)(=O)C2.CCCC(=O)N1CCCC[C@@H]1COc1cccc2c1C(N)=NS(=O)(=O)C2.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)C3CCC3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)C3CCCC3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)C3CCCCC3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)C4CCC4)C3)c21.
What is the InChIKey of 1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]butan-1-one;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclohexylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is ADOXEFURRUVCJO-XCFPQIIGSA-N. The full InChI is InChI=1S/C21H29N3O4S.C20H27N3O4S.2C19H25N3O4S.C19H27N3O4S.C18H25N3O4S/c22-20-19-16(14-29(26,27)23-20)9-6-11-18(19)28-13-17-10-4-5-12-24(17)21(25)15-7-2-1-3-8-15;21-19-18-15(13-28(25,26)22-19)8-5-10-17(18)27-12-16-9-3-4-11-23(16)20(24)14-6-1-2-7-14;20-18-17-15(12-27(24,25)21-18)7-2-8-16(17)26-11-13-4-3-9-22(10-13)19(23)14-5-1-6-14;20-18-17-14(12-27(24,25)21-18)7-4-9-16(17)26-11-15-8-1-2-10-22(15)19(23)13-5-3-6-13;1-13(2)10-17(23)22-9-4-3-7-15(22)11-26-16-8-5-6-14-12-27(24,25)21-19(20)18(14)16;1-2-6-16(22)21-10-4-3-8-14(21)11-25-15-9-5-7-13-12-26(23,24)20-18(19)17(13)15/h6,9,11,15,17H,1-5,7-8,10,12-14H2,(H2,22,23);5,8,10,14,16H,1-4,6-7,9,11-13H2,(H2,21,22);2,7-8,13-14H,1,3-6,9-12H2,(H2,20,21);4,7,9,13,15H,1-3,5-6,8,10-12H2,(H2,20,21);5-6,8,13,15H,3-4,7,9-12H2,1-2H3,(H2,20,21);5,7,9,14H,2-4,6,8,10-12H2,1H3,(H2,19,20)/t17-;16-;13-;2*15-;14-/m110111/s1.
What are the key properties of 1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]butan-1-one;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclohexylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-methylbutan-1-one?
1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]butan-1-one;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclohexylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 2381.04 g/mol, XLogP of 12.05, 26 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]butan-1-one;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclohexylmethanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 157081362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).