(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-benzylpiperidine-1-carboxamide;(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-phenylpiperidine-1-carboxamide;[(3S)-3-[(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]-(2-methyl-4-pyridinyl)methanone;[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone

C126H143N23O24S6 — CID 157104620

IUPAC(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-benzylpiperidine-1-carboxamide;(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-phenylpiperidine-1-carboxamide;[(3S)-3-[(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]-(2-methyl-4-pyridinyl)methanone;[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone
SMILESCc1cc(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(OCC3CCCN(C(=O)c4ccccc4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)NCc3ccccc3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)Nc3ccccc3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ncccn4)C3)c21
InChIInChI=1S/C22H26N4O4S.C22H25N3O4S.2C21H24N4O4S.C21H23N3O4S.C19H21N5O4S/c23-21-20-17(15-31(28,29)25-21)9-6-11-19(20)30-14-18-10-4-5-12-26(18)22(27)24-13-16-7-2-1-3-8-16;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;22-20-19-15(14-30(27,28)24-20)7-6-11-18(19)29-13-17-10-4-5-12-25(17)21(26)23-16-8-2-1-3-9-16;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;20-17-16-14(12-29(26,27)23-17)5-1-6-15(16)28-11-13-4-2-9-24(10-13)19(25)18-21-7-3-8-22-18/h1-3,6-9,11,18H,4-5,10,12-15H2,(H2,23,25)(H,24,27);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);1-3,6-9,11,17H,4-5,10,12-14H2,(H2,22,24)(H,23,26);1-4,7-10,15H,5-6,11-14H2,(H2,22,23);1,3,5-8,13H,2,4,9-12H2,(H2,20,23)/t18-;16-;15-;17-;;13-/m1001.0/s1
InChIKeyAGDTYJZLMVSSAR-IUKFFXGKSA-N
MW2556.07 g/mol
LogP12.55
Rot. Bonds25

About (2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-benzylpiperidine-1-carboxamide;(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-phenylpiperidine-1-carboxamide;[(3S)-3-[(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]-(2-methyl-4-pyridinyl)methanone;[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone

(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-benzylpiperidine-1-carboxamide;(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-phenylpiperidine-1-carboxamide;[(3S)-3-[(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]-(2-methyl-4-pyridinyl)methanone;[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone (PubChem CID 157104620) has the molecular formula C126H143N23O24S6 and a molecular weight of 2556.07 g/mol. Its IUPAC name is (2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-benzylpiperidine-1-carboxamide;(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-phenylpiperidine-1-carboxamide;[(3S)-3-[(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]-(2-methyl-4-pyridinyl)methanone;[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone.

Molecular Properties

Compound Name(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-benzylpiperidine-1-carboxamide;(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-phenylpiperidine-1-carboxamide;[(3S)-3-[(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]-(2-methyl-4-pyridinyl)methanone;[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone
PubChem CID157104620
Molecular FormulaC126H143N23O24S6
Molecular Weight2556.07 g/mol
Exact Mass2553.90
IUPAC Name(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-benzylpiperidine-1-carboxamide;(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-phenylpiperidine-1-carboxamide;[(3S)-3-[(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]-(2-methyl-4-pyridinyl)methanone;[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone
SMILESCc1cc(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(OCC3CCCN(C(=O)c4ccccc4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)NCc3ccccc3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)Nc3ccccc3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ncccn4)C3)c21
InChIInChI=1S/C22H26N4O4S.C22H25N3O4S.2C21H24N4O4S.C21H23N3O4S.C19H21N5O4S/c23-21-20-17(15-31(28,29)25-21)9-6-11-19(20)30-14-18-10-4-5-12-26(18)22(27)24-13-16-7-2-1-3-8-16;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;22-20-19-15(14-30(27,28)24-20)7-6-11-18(19)29-13-17-10-4-5-12-25(17)21(26)23-16-8-2-1-3-9-16;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;20-17-16-14(12-29(26,27)23-17)5-1-6-15(16)28-11-13-4-2-9-24(10-13)19(25)18-21-7-3-8-22-18/h1-3,6-9,11,18H,4-5,10,12-15H2,(H2,23,25)(H,24,27);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);1-3,6-9,11,17H,4-5,10,12-14H2,(H2,22,24)(H,23,26);1-4,7-10,15H,5-6,11-14H2,(H2,22,23);1,3,5-8,13H,2,4,9-12H2,(H2,20,23)/t18-;16-;15-;17-;;13-/m1001.0/s1
InChIKeyAGDTYJZLMVSSAR-IUKFFXGKSA-N
XLogP12.55
TPSA675.09 Ų
H-Bond Donors8
H-Bond Acceptors33
Rotatable Bonds25
Heavy Atoms179
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002556.07
LogP ≤ 512.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1033

Analyze (2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-benzylpiperidine-1-carboxamide;(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-phenylpiperidine-1-carboxamide;[(3S)-3-[(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]-(2-methyl-4-pyridinyl)methanone;[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

CID 158305557
CID 158305557
CID 158725097
CID 158725097
bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide
CID 158745896
2-[2-[acetyl(methyl)amino]ethyl-methylamino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-1-[6-(1-acetylpiperidin-4-yl)oxypyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-methylpiperidin-4-yl)oxypyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-methylsulfonylpiperidin-4-yl)oxypyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-3-carboxamide
CID 159097214
(4S)-1-[6-[(1-acetylpiperidin-4-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide
CID 161327955
CID 162061107
CID 162061107
[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-4-ylmethanone
CID 146920378
[(2R)-2-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-4-ylmethanone
CID 148092657
CID 157072606
CID 157072606
N-(4-anilinopyrimidin-2-yl)-3-methoxybenzamide;N-(2-benzamido-6-morpholin-4-ylpyrimidin-4-yl)benzamide;N-[4-(dimethylamino)pyrimidin-2-yl]-3-methoxy-N-methylbenzamide;4-(dimethylsulfamoyl)-N-[2-[[4-(dimethylsulfamoyl)benzoyl]amino]-6-methylpyrimidin-4-yl]benzamide;3-methyl-N-[2-[(3-methylbenzoyl)amino]-6-morpholin-4-ylpyrimidin-4-yl]benzamide;3-methyl-N-[2-[(3-methylbenzoyl)amino]-6-phenylpyrimidin-4-yl]benzamide
CID 157073938
[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-imidazol-1-ylphenyl)methanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-phenyl-4-pyridinyl)methanone;[(2R)-2-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 157091349
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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-benzylpiperidine-1-carboxamide;(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-phenylpiperidine-1-carboxamide;[(3S)-3-[(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]-(2-methyl-4-pyridinyl)methanone;[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone?
The IUPAC name of (2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-benzylpiperidine-1-carboxamide;(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-phenylpiperidine-1-carboxamide;[(3S)-3-[(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]-(2-methyl-4-pyridinyl)methanone;[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone (CID 157104620) is (2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-benzylpiperidine-1-carboxamide;(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-phenylpiperidine-1-carboxamide;[(3S)-3-[(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]-(2-methyl-4-pyridinyl)methanone;[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone.
What is the SMILES notation for (2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-benzylpiperidine-1-carboxamide;(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-phenylpiperidine-1-carboxamide;[(3S)-3-[(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]-(2-methyl-4-pyridinyl)methanone;[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone?
The canonical SMILES for (2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-benzylpiperidine-1-carboxamide;(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-phenylpiperidine-1-carboxamide;[(3S)-3-[(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]-(2-methyl-4-pyridinyl)methanone;[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone is 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(OCC3CCCN(C(=O)c4ccccc4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)NCc3ccccc3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCCN3C(=O)Nc3ccccc3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ncccn4)C3)c21.
What is the InChIKey of (2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-benzylpiperidine-1-carboxamide;(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-phenylpiperidine-1-carboxamide;[(3S)-3-[(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]-(2-methyl-4-pyridinyl)methanone;[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone?
The InChIKey is AGDTYJZLMVSSAR-IUKFFXGKSA-N. The full InChI is InChI=1S/C22H26N4O4S.C22H25N3O4S.2C21H24N4O4S.C21H23N3O4S.C19H21N5O4S/c23-21-20-17(15-31(28,29)25-21)9-6-11-19(20)30-14-18-10-4-5-12-26(18)22(27)24-13-16-7-2-1-3-8-16;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;22-20-19-15(14-30(27,28)24-20)7-6-11-18(19)29-13-17-10-4-5-12-25(17)21(26)23-16-8-2-1-3-9-16;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;20-17-16-14(12-29(26,27)23-17)5-1-6-15(16)28-11-13-4-2-9-24(10-13)19(25)18-21-7-3-8-22-18/h1-3,6-9,11,18H,4-5,10,12-15H2,(H2,23,25)(H,24,27);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);1-3,6-9,11,17H,4-5,10,12-14H2,(H2,22,24)(H,23,26);1-4,7-10,15H,5-6,11-14H2,(H2,22,23);1,3,5-8,13H,2,4,9-12H2,(H2,20,23)/t18-;16-;15-;17-;;13-/m1001.0/s1.
What are the key properties of (2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-benzylpiperidine-1-carboxamide;(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-phenylpiperidine-1-carboxamide;[(3S)-3-[(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]-(2-methyl-4-pyridinyl)methanone;[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone?
(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-benzylpiperidine-1-carboxamide;(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-phenylpiperidine-1-carboxamide;[(3S)-3-[(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]-(2-methyl-4-pyridinyl)methanone;[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone has a molecular weight of 2556.07 g/mol, XLogP of 12.55, 25 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-benzylpiperidine-1-carboxamide;(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-phenylpiperidine-1-carboxamide;[(3S)-3-[(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]-(2-methyl-4-pyridinyl)methanone;[3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone is sourced from PubChem (CID 157104620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).