N-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methylpropanamide;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(diethylamino)-4-pyridinyl]methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-phenyl-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-piperidin-1-yl-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

C144H171N27O25S6 — CID 162218883

IUPACN-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methylpropanamide;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(diethylamino)-4-pyridinyl]methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-phenyl-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-piperidin-1-yl-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(C)C(=O)Nc1cc(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.CCN(CC)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.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccnc(-c5ccccc5)c4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccnc(N5CCCCC5)c4)C3)c21
InChIInChI=1S/C26H26N4O4S.C25H31N5O4S.C24H29N5O5S.C24H31N5O4S.C23H28N4O4S.C22H26N4O4S/c27-25-24-21(17-35(32,33)29-25)9-4-10-23(24)34-16-18-6-5-13-30(15-18)26(31)20-11-12-28-22(14-20)19-7-2-1-3-8-19;26-24-23-20(17-35(32,33)28-24)7-4-8-21(23)34-16-18-6-5-13-30(15-18)25(31)19-9-10-27-22(14-19)29-11-2-1-3-12-29;1-15(2)23(30)27-20-11-17(8-9-26-20)24(31)29-10-4-5-16(12-29)13-34-19-7-3-6-18-14-35(32,33)28-22(25)21(18)19;1-3-28(4-2)21-13-18(10-11-26-21)24(30)29-12-6-7-17(14-29)15-33-20-9-5-8-19-16-34(31,32)27-23(25)22(19)20;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;1-2-18-11-16(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/h1-4,7-12,14,18H,5-6,13,15-17H2,(H2,27,29);4,7-10,14,18H,1-3,5-6,11-13,15-17H2,(H2,26,28);3,6-9,11,15-16H,4-5,10,12-14H2,1-2H3,(H2,25,28)(H,26,27,30);5,8-11,13,17H,3-4,6-7,12,14-16H2,1-2H3,(H2,25,27);3,6-9,11,15-16H,4-5,10,12-14H2,1-2H3,(H2,24,26);3,6-9,11,15H,2,4-5,10,12-14H2,1H3,(H2,23,25)/t2*18-;16-;17-;16-;15-/m000000/s1
InChIKeyZTVUFGFWAAYKNK-SLGVAFRXSA-N
MW2872.52 g/mol
LogP15.15
Rot. Bonds33

About N-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methylpropanamide;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(diethylamino)-4-pyridinyl]methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-phenyl-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-piperidin-1-yl-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

N-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methylpropanamide;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(diethylamino)-4-pyridinyl]methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-phenyl-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-piperidin-1-yl-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 162218883) has the molecular formula C144H171N27O25S6 and a molecular weight of 2872.52 g/mol. Its IUPAC name is N-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methylpropanamide;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(diethylamino)-4-pyridinyl]methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-phenyl-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-piperidin-1-yl-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 NameN-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methylpropanamide;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(diethylamino)-4-pyridinyl]methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-phenyl-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-piperidin-1-yl-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 CID162218883
Molecular FormulaC144H171N27O25S6
Molecular Weight2872.52 g/mol
Exact Mass2870.13
IUPAC NameN-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methylpropanamide;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(diethylamino)-4-pyridinyl]methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-phenyl-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-piperidin-1-yl-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(C)C(=O)Nc1cc(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.CCN(CC)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.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccnc(-c5ccccc5)c4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccnc(N5CCCCC5)c4)C3)c21
InChIInChI=1S/C26H26N4O4S.C25H31N5O4S.C24H29N5O5S.C24H31N5O4S.C23H28N4O4S.C22H26N4O4S/c27-25-24-21(17-35(32,33)29-25)9-4-10-23(24)34-16-18-6-5-13-30(15-18)26(31)20-11-12-28-22(14-20)19-7-2-1-3-8-19;26-24-23-20(17-35(32,33)28-24)7-4-8-21(23)34-16-18-6-5-13-30(15-18)25(31)19-9-10-27-22(14-19)29-11-2-1-3-12-29;1-15(2)23(30)27-20-11-17(8-9-26-20)24(31)29-10-4-5-16(12-29)13-34-19-7-3-6-18-14-35(32,33)28-22(25)21(18)19;1-3-28(4-2)21-13-18(10-11-26-21)24(30)29-12-6-7-17(14-29)15-33-20-9-5-8-19-16-34(31,32)27-23(25)22(19)20;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;1-2-18-11-16(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/h1-4,7-12,14,18H,5-6,13,15-17H2,(H2,27,29);4,7-10,14,18H,1-3,5-6,11-13,15-17H2,(H2,26,28);3,6-9,11,15-16H,4-5,10,12-14H2,1-2H3,(H2,25,28)(H,26,27,30);5,8-11,13,17H,3-4,6-7,12,14-16H2,1-2H3,(H2,25,27);3,6-9,11,15-16H,4-5,10,12-14H2,1-2H3,(H2,24,26);3,6-9,11,15H,2,4-5,10,12-14H2,1H3,(H2,23,25)/t2*18-;16-;17-;16-;15-/m000000/s1
InChIKeyZTVUFGFWAAYKNK-SLGVAFRXSA-N
XLogP15.15
TPSA725.28 Ų
H-Bond Donors7
H-Bond Acceptors39
Rotatable Bonds33
Heavy Atoms202
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002872.52
LogP ≤ 515.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1039

Analyze N-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methylpropanamide;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(diethylamino)-4-pyridinyl]methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-phenyl-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-piperidin-1-yl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-N-methylpyridine-4-carboxamide
CID 159477761
[(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
1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]ethanone
CID 147247749
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-methylphenyl)-4-pyridinyl]methanone
CID 149095091
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(4-fluorophenyl)-4-pyridinyl]methanone
CID 90071284
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]-2-methoxyethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methoxyphenyl)methanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-methoxypropan-1-one;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone);[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]propan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone
CID 158675292
[6-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone
CID 159372707
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
5-[[(3S)-1-(4,6-dimethoxypyrimidin-2-yl)piperidin-3-yl]methoxy]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
CID 159417594
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone
CID 73213660
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methylpropanamide;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(diethylamino)-4-pyridinyl]methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-phenyl-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-piperidin-1-yl-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 N-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methylpropanamide;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(diethylamino)-4-pyridinyl]methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-phenyl-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-piperidin-1-yl-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 162218883) is N-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methylpropanamide;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(diethylamino)-4-pyridinyl]methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-phenyl-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-piperidin-1-yl-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 N-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methylpropanamide;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(diethylamino)-4-pyridinyl]methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-phenyl-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-piperidin-1-yl-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 N-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methylpropanamide;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(diethylamino)-4-pyridinyl]methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-phenyl-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-piperidin-1-yl-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(C)C(=O)Nc1cc(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.CCN(CC)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.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccnc(-c5ccccc5)c4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccnc(N5CCCCC5)c4)C3)c21.
What is the InChIKey of N-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methylpropanamide;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(diethylamino)-4-pyridinyl]methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-phenyl-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-piperidin-1-yl-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 ZTVUFGFWAAYKNK-SLGVAFRXSA-N. The full InChI is InChI=1S/C26H26N4O4S.C25H31N5O4S.C24H29N5O5S.C24H31N5O4S.C23H28N4O4S.C22H26N4O4S/c27-25-24-21(17-35(32,33)29-25)9-4-10-23(24)34-16-18-6-5-13-30(15-18)26(31)20-11-12-28-22(14-20)19-7-2-1-3-8-19;26-24-23-20(17-35(32,33)28-24)7-4-8-21(23)34-16-18-6-5-13-30(15-18)25(31)19-9-10-27-22(14-19)29-11-2-1-3-12-29;1-15(2)23(30)27-20-11-17(8-9-26-20)24(31)29-10-4-5-16(12-29)13-34-19-7-3-6-18-14-35(32,33)28-22(25)21(18)19;1-3-28(4-2)21-13-18(10-11-26-21)24(30)29-12-6-7-17(14-29)15-33-20-9-5-8-19-16-34(31,32)27-23(25)22(19)20;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;1-2-18-11-16(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/h1-4,7-12,14,18H,5-6,13,15-17H2,(H2,27,29);4,7-10,14,18H,1-3,5-6,11-13,15-17H2,(H2,26,28);3,6-9,11,15-16H,4-5,10,12-14H2,1-2H3,(H2,25,28)(H,26,27,30);5,8-11,13,17H,3-4,6-7,12,14-16H2,1-2H3,(H2,25,27);3,6-9,11,15-16H,4-5,10,12-14H2,1-2H3,(H2,24,26);3,6-9,11,15H,2,4-5,10,12-14H2,1H3,(H2,23,25)/t2*18-;16-;17-;16-;15-/m000000/s1.
What are the key properties of N-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methylpropanamide;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(diethylamino)-4-pyridinyl]methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-phenyl-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-piperidin-1-yl-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?
N-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methylpropanamide;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(diethylamino)-4-pyridinyl]methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-phenyl-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-piperidin-1-yl-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 2872.52 g/mol, XLogP of 15.15, 33 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-2-pyridinyl]-2-methylpropanamide;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-[2-(diethylamino)-4-pyridinyl]methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-ethyl-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-phenyl-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-piperidin-1-yl-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 162218883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).