[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone

C120H149N19O25S6 — CID 157485381

IUPAC[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone
SMILESCC(C)(C)C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1.CC(C)C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1.Cc1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)ccc1O.Cc1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)ccn1.Cc1ccccc1C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)C4CC4)C3)c21
InChIInChI=1S/C22H25N3O5S.C22H25N3O4S.C21H24N4O4S.C19H27N3O4S.C18H23N3O4S.C18H25N3O4S/c1-14-10-16(7-8-18(14)26)22(27)25-9-3-4-15(11-25)12-30-19-6-2-5-17-13-31(28,29)24-21(23)20(17)19;1-15-6-2-3-9-18(15)22(26)25-11-5-7-16(12-25)13-29-19-10-4-8-17-14-30(27,28)24-21(23)20(17)19;1-14-10-16(7-8-23-14)21(26)25-9-3-4-15(11-25)12-29-18-6-2-5-17-13-30(27,28)24-20(22)19(17)18;1-19(2,3)18(23)22-9-5-6-13(10-22)11-26-15-8-4-7-14-12-27(24,25)21-17(20)16(14)15;19-17-16-14(11-26(23,24)20-17)4-1-5-15(16)25-10-12-3-2-8-21(9-12)18(22)13-6-7-13;1-12(2)18(22)21-8-4-5-13(9-21)10-25-15-7-3-6-14-11-26(23,24)20-17(19)16(14)15/h2,5-8,10,15,26H,3-4,9,11-13H2,1H3,(H2,23,24);2-4,6,8-10,16H,5,7,11-14H2,1H3,(H2,23,24);2,5-8,10,15H,3-4,9,11-13H2,1H3,(H2,22,24);4,7-8,13H,5-6,9-12H2,1-3H3,(H2,20,21);1,4-5,12-13H,2-3,6-11H2,(H2,19,20);3,6-7,12-13H,4-5,8-11H2,1-2H3,(H2,19,20)/t15-;16-;15-;13-;12-;13-/m000000/s1
InChIKeyBWQOKQYTHBZGMK-YOOOHWRDSA-N
MW2450.02 g/mol
LogP11.20
Rot. Bonds23

About [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone

[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone (PubChem CID 157485381) has the molecular formula C120H149N19O25S6 and a molecular weight of 2450.02 g/mol. Its IUPAC name is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone.

Molecular Properties

Compound Name[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone
PubChem CID157485381
Molecular FormulaC120H149N19O25S6
Molecular Weight2450.02 g/mol
Exact Mass2447.93
IUPAC Name[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone
SMILESCC(C)(C)C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1.CC(C)C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1.Cc1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)ccc1O.Cc1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)ccn1.Cc1ccccc1C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)C4CC4)C3)c21
InChIInChI=1S/C22H25N3O5S.C22H25N3O4S.C21H24N4O4S.C19H27N3O4S.C18H23N3O4S.C18H25N3O4S/c1-14-10-16(7-8-18(14)26)22(27)25-9-3-4-15(11-25)12-30-19-6-2-5-17-13-31(28,29)24-21(23)20(17)19;1-15-6-2-3-9-18(15)22(26)25-11-5-7-16(12-25)13-29-19-10-4-8-17-14-30(27,28)24-21(23)20(17)19;1-14-10-16(7-8-23-14)21(26)25-9-3-4-15(11-25)12-29-18-6-2-5-17-13-30(27,28)24-20(22)19(17)18;1-19(2,3)18(23)22-9-5-6-13(10-22)11-26-15-8-4-7-14-12-27(24,25)21-17(20)16(14)15;19-17-16-14(11-26(23,24)20-17)4-1-5-15(16)25-10-12-3-2-8-21(9-12)18(22)13-6-7-13;1-12(2)18(22)21-8-4-5-13(9-21)10-25-15-7-3-6-14-11-26(23,24)20-17(19)16(14)15/h2,5-8,10,15,26H,3-4,9,11-13H2,1H3,(H2,23,24);2-4,6,8-10,16H,5,7,11-14H2,1H3,(H2,23,24);2,5-8,10,15H,3-4,9,11-13H2,1H3,(H2,22,24);4,7-8,13H,5-6,9-12H2,1-3H3,(H2,20,21);1,4-5,12-13H,2-3,6-11H2,(H2,19,20);3,6-7,12-13H,4-5,8-11H2,1-2H3,(H2,19,20)/t15-;16-;15-;13-;12-;13-/m000000/s1
InChIKeyBWQOKQYTHBZGMK-YOOOHWRDSA-N
XLogP11.20
TPSA645.48 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds23
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002450.02
LogP ≤ 511.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

Analyze [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone with MolForge

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Launch Full Analysis

Related Compounds

[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-fluorophenyl)-4-pyridinyl]methanone
CID 148487785
[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-fluorophenyl)-4-pyridinyl]methanone
CID 148888889
[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-pyridin-4-ylphenyl)methanone
CID 147432854
[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-propan-2-yl-4-pyridinyl)methanone
CID 147444966
[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(2-hydroxyphenyl)-4-pyridinyl]methanone
CID 148874721
[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-phenyl-4-pyridinyl)methanone
CID 149005594
[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-hydroxyphenyl)-4-pyridinyl]methanone
CID 149013031
1-[(3R)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]butan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methoxyethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-methoxypropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone
CID 157112108
[(2R)-2-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-fluorophenyl)methanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 157169521
[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopentylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-phenylethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 157283222
N-[1-[(4-amino-2,2-dioxo-1H-isothiochromen-5-yl)oxy]-2-methylpropan-2-yl]-2-pyrrolidin-1-ylpyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(diethylamino)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(2-hydroxyphenyl)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(3-methylphenyl)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-(4-methylphenyl)pyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-piperidin-1-ylpyridine-4-carboxamide
CID 157350594
N-[1-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]cyclobutyl]-3-(dimethylamino)benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-ethylpyridine-4-carboxamide;N-[1-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-(2-methylpropanoylamino)benzamide;N-[1-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-3-phenylbenzamide;N-[1-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-propan-2-ylpyridine-4-carboxamide
CID 157463368

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]-cyclopropylmethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone?
The IUPAC name of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone (CID 157485381) is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone.
What is the SMILES notation for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone?
The canonical SMILES for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone is CC(C)(C)C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1.CC(C)C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1.Cc1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)ccc1O.Cc1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)ccn1.Cc1ccccc1C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)C4CC4)C3)c21.
What is the InChIKey of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone?
The InChIKey is BWQOKQYTHBZGMK-YOOOHWRDSA-N. The full InChI is InChI=1S/C22H25N3O5S.C22H25N3O4S.C21H24N4O4S.C19H27N3O4S.C18H23N3O4S.C18H25N3O4S/c1-14-10-16(7-8-18(14)26)22(27)25-9-3-4-15(11-25)12-30-19-6-2-5-17-13-31(28,29)24-21(23)20(17)19;1-15-6-2-3-9-18(15)22(26)25-11-5-7-16(12-25)13-29-19-10-4-8-17-14-30(27,28)24-21(23)20(17)19;1-14-10-16(7-8-23-14)21(26)25-9-3-4-15(11-25)12-29-18-6-2-5-17-13-30(27,28)24-20(22)19(17)18;1-19(2,3)18(23)22-9-5-6-13(10-22)11-26-15-8-4-7-14-12-27(24,25)21-17(20)16(14)15;19-17-16-14(11-26(23,24)20-17)4-1-5-15(16)25-10-12-3-2-8-21(9-12)18(22)13-6-7-13;1-12(2)18(22)21-8-4-5-13(9-21)10-25-15-7-3-6-14-11-26(23,24)20-17(19)16(14)15/h2,5-8,10,15,26H,3-4,9,11-13H2,1H3,(H2,23,24);2-4,6,8-10,16H,5,7,11-14H2,1H3,(H2,23,24);2,5-8,10,15H,3-4,9,11-13H2,1H3,(H2,22,24);4,7-8,13H,5-6,9-12H2,1-3H3,(H2,20,21);1,4-5,12-13H,2-3,6-11H2,(H2,19,20);3,6-7,12-13H,4-5,8-11H2,1-2H3,(H2,19,20)/t15-;16-;15-;13-;12-;13-/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]-cyclopropylmethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone?
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclopropylmethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone has a molecular weight of 2450.02 g/mol, XLogP of 11.20, 23 rotatable bonds, 7 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]-cyclopropylmethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone is sourced from PubChem (CID 157485381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).