1-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-methylphenyl)-4-pyridinyl]methanone);[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-methylphenyl)-4-pyridinyl]methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-propan-2-yl-4-pyridinyl)methanone

C148H162N24O25S6 — CID 158523230

IUPAC1-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-methylphenyl)-4-pyridinyl]methanone);[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-methylphenyl)-4-pyridinyl]methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-propan-2-yl-4-pyridinyl)methanone
SMILESCC(=O)c1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)ccn1.CC(C)c1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)ccn1.CCc1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)ccn1.Cc1ccc(-c2cc(C(=O)N3CCC[C@H](COc4cccc5c4C(N)=NS(=O)(=O)C5)C3)ccn2)cc1.Cc1cccc(-c2cc(C(=O)N3CCC[C@H](COc4cccc5c4C(N)=NS(=O)(=O)C5)C3)ccn2)c1.Cc1cccc(-c2cc(C(=O)N3CCC[C@H](COc4cccc5c4C(N)=NS(=O)(=O)C5)C3)ccn2)c1
InChIInChI=1S/3C27H28N4O4S.C23H28N4O4S.C22H24N4O5S.C22H26N4O4S/c2*1-18-5-2-7-20(13-18)23-14-21(10-11-29-23)27(32)31-12-4-6-19(15-31)16-35-24-9-3-8-22-17-36(33,34)30-26(28)25(22)24;1-18-7-9-20(10-8-18)23-14-21(11-12-29-23)27(32)31-13-3-4-19(15-31)16-35-24-6-2-5-22-17-36(33,34)30-26(28)25(22)24;1-15(2)19-11-17(8-9-25-19)23(28)27-10-4-5-16(12-27)13-31-20-7-3-6-18-14-32(29,30)26-22(24)21(18)20;1-14(27)18-10-16(7-8-24-18)22(28)26-9-3-4-15(11-26)12-31-19-6-2-5-17-13-32(29,30)25-21(23)20(17)19;1-2-18-11-16(8-9-24-18)22(27)26-10-4-5-15(12-26)13-30-19-7-3-6-17-14-31(28,29)25-21(23)20(17)19/h2*2-3,5,7-11,13-14,19H,4,6,12,15-17H2,1H3,(H2,28,30);2,5-12,14,19H,3-4,13,15-17H2,1H3,(H2,28,30);3,6-9,11,15-16H,4-5,10,12-14H2,1-2H3,(H2,24,26);2,5-8,10,15H,3-4,9,11-13H2,1H3,(H2,23,25);3,6-9,11,15H,2,4-5,10,12-14H2,1H3,(H2,23,25)/t3*19-;16-;2*15-/m000000/s1
InChIKeyHMMAQHZDIZQVBZ-FLCANTABSA-N
MW2869.47 g/mol
LogP17.18
Rot. Bonds30

About 1-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-methylphenyl)-4-pyridinyl]methanone);[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-methylphenyl)-4-pyridinyl]methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-propan-2-yl-4-pyridinyl)methanone

1-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-methylphenyl)-4-pyridinyl]methanone);[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-methylphenyl)-4-pyridinyl]methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-propan-2-yl-4-pyridinyl)methanone (PubChem CID 158523230) has the molecular formula C148H162N24O25S6 and a molecular weight of 2869.47 g/mol. Its IUPAC name is 1-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-methylphenyl)-4-pyridinyl]methanone);[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-methylphenyl)-4-pyridinyl]methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-propan-2-yl-4-pyridinyl)methanone.

Molecular Properties

Compound Name1-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-methylphenyl)-4-pyridinyl]methanone);[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-methylphenyl)-4-pyridinyl]methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-propan-2-yl-4-pyridinyl)methanone
PubChem CID158523230
Molecular FormulaC148H162N24O25S6
Molecular Weight2869.47 g/mol
Exact Mass2867.05
IUPAC Name1-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-methylphenyl)-4-pyridinyl]methanone);[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-methylphenyl)-4-pyridinyl]methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-propan-2-yl-4-pyridinyl)methanone
SMILESCC(=O)c1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)ccn1.CC(C)c1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)ccn1.CCc1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)ccn1.Cc1ccc(-c2cc(C(=O)N3CCC[C@H](COc4cccc5c4C(N)=NS(=O)(=O)C5)C3)ccn2)cc1.Cc1cccc(-c2cc(C(=O)N3CCC[C@H](COc4cccc5c4C(N)=NS(=O)(=O)C5)C3)ccn2)c1.Cc1cccc(-c2cc(C(=O)N3CCC[C@H](COc4cccc5c4C(N)=NS(=O)(=O)C5)C3)ccn2)c1
InChIInChI=1S/3C27H28N4O4S.C23H28N4O4S.C22H24N4O5S.C22H26N4O4S/c2*1-18-5-2-7-20(13-18)23-14-21(10-11-29-23)27(32)31-12-4-6-19(15-31)16-35-24-9-3-8-22-17-36(33,34)30-26(28)25(22)24;1-18-7-9-20(10-8-18)23-14-21(11-12-29-23)27(32)31-13-3-4-19(15-31)16-35-24-6-2-5-22-17-36(33,34)30-26(28)25(22)24;1-15(2)19-11-17(8-9-25-19)23(28)27-10-4-5-16(12-27)13-31-20-7-3-6-18-14-32(29,30)26-22(24)21(18)20;1-14(27)18-10-16(7-8-24-18)22(28)26-9-3-4-15(11-26)12-31-19-6-2-5-17-13-32(29,30)25-21(23)20(17)19;1-2-18-11-16(8-9-24-18)22(27)26-10-4-5-15(12-26)13-30-19-7-3-6-17-14-31(28,29)25-21(23)20(17)19/h2*2-3,5,7-11,13-14,19H,4,6,12,15-17H2,1H3,(H2,28,30);2,5-12,14,19H,3-4,13,15-17H2,1H3,(H2,28,30);3,6-9,11,15-16H,4-5,10,12-14H2,1-2H3,(H2,24,26);2,5-8,10,15H,3-4,9,11-13H2,1H3,(H2,23,25);3,6-9,11,15H,2,4-5,10,12-14H2,1H3,(H2,23,25)/t3*19-;16-;2*15-/m000000/s1
InChIKeyHMMAQHZDIZQVBZ-FLCANTABSA-N
XLogP17.18
TPSA706.77 Ų
H-Bond Donors6
H-Bond Acceptors37
Rotatable Bonds30
Heavy Atoms203
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002869.47
LogP ≤ 517.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1037

Analyze 1-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-methylphenyl)-4-pyridinyl]methanone);[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-methylphenyl)-4-pyridinyl]methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-propan-2-yl-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]-quinolin-4-ylmethanone
CID 147457111
[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-isoquinolin-1-ylmethanone
CID 148001433
[(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]-(6-methylquinolin-4-yl)methanone
CID 152959231
4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]pyridine-2-carboxamide
CID 153046765
[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methylquinolin-4-yl)methanone
CID 153218394
(2R)-2-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]-N-benzylpiperidine-1-carboxamide;(2R)-2-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]-N-phenylpiperidine-1-carboxamide;[(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]-(2-methyl-4-pyridinyl)methanone;[3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone
CID 157104620
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 1-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-methylphenyl)-4-pyridinyl]methanone);[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-methylphenyl)-4-pyridinyl]methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-propan-2-yl-4-pyridinyl)methanone?
The IUPAC name of 1-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-methylphenyl)-4-pyridinyl]methanone);[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-methylphenyl)-4-pyridinyl]methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-propan-2-yl-4-pyridinyl)methanone (CID 158523230) is 1-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-methylphenyl)-4-pyridinyl]methanone);[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-methylphenyl)-4-pyridinyl]methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-propan-2-yl-4-pyridinyl)methanone.
What is the SMILES notation for 1-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-methylphenyl)-4-pyridinyl]methanone);[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-methylphenyl)-4-pyridinyl]methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-propan-2-yl-4-pyridinyl)methanone?
The canonical SMILES for 1-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-methylphenyl)-4-pyridinyl]methanone);[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-methylphenyl)-4-pyridinyl]methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-propan-2-yl-4-pyridinyl)methanone is CC(=O)c1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)ccn1.CC(C)c1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)ccn1.CCc1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)ccn1.Cc1ccc(-c2cc(C(=O)N3CCC[C@H](COc4cccc5c4C(N)=NS(=O)(=O)C5)C3)ccn2)cc1.Cc1cccc(-c2cc(C(=O)N3CCC[C@H](COc4cccc5c4C(N)=NS(=O)(=O)C5)C3)ccn2)c1.Cc1cccc(-c2cc(C(=O)N3CCC[C@H](COc4cccc5c4C(N)=NS(=O)(=O)C5)C3)ccn2)c1.
What is the InChIKey of 1-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-methylphenyl)-4-pyridinyl]methanone);[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-methylphenyl)-4-pyridinyl]methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-propan-2-yl-4-pyridinyl)methanone?
The InChIKey is HMMAQHZDIZQVBZ-FLCANTABSA-N. The full InChI is InChI=1S/3C27H28N4O4S.C23H28N4O4S.C22H24N4O5S.C22H26N4O4S/c2*1-18-5-2-7-20(13-18)23-14-21(10-11-29-23)27(32)31-12-4-6-19(15-31)16-35-24-9-3-8-22-17-36(33,34)30-26(28)25(22)24;1-18-7-9-20(10-8-18)23-14-21(11-12-29-23)27(32)31-13-3-4-19(15-31)16-35-24-6-2-5-22-17-36(33,34)30-26(28)25(22)24;1-15(2)19-11-17(8-9-25-19)23(28)27-10-4-5-16(12-27)13-31-20-7-3-6-18-14-32(29,30)26-22(24)21(18)20;1-14(27)18-10-16(7-8-24-18)22(28)26-9-3-4-15(11-26)12-31-19-6-2-5-17-13-32(29,30)25-21(23)20(17)19;1-2-18-11-16(8-9-24-18)22(27)26-10-4-5-15(12-26)13-30-19-7-3-6-17-14-31(28,29)25-21(23)20(17)19/h2*2-3,5,7-11,13-14,19H,4,6,12,15-17H2,1H3,(H2,28,30);2,5-12,14,19H,3-4,13,15-17H2,1H3,(H2,28,30);3,6-9,11,15-16H,4-5,10,12-14H2,1-2H3,(H2,24,26);2,5-8,10,15H,3-4,9,11-13H2,1H3,(H2,23,25);3,6-9,11,15H,2,4-5,10,12-14H2,1H3,(H2,23,25)/t3*19-;16-;2*15-/m000000/s1.
What are the key properties of 1-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-methylphenyl)-4-pyridinyl]methanone);[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-methylphenyl)-4-pyridinyl]methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-propan-2-yl-4-pyridinyl)methanone?
1-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-methylphenyl)-4-pyridinyl]methanone);[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-methylphenyl)-4-pyridinyl]methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-propan-2-yl-4-pyridinyl)methanone has a molecular weight of 2869.47 g/mol, XLogP of 17.18, 30 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(3-methylphenyl)-4-pyridinyl]methanone);[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-methylphenyl)-4-pyridinyl]methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-propan-2-yl-4-pyridinyl)methanone is sourced from PubChem (CID 158523230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).