2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetamide;tert-butyl (2R,5S)-2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl (2R,5S)-5-methyl-2-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)piperidine-1-carboxylate;4-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]morpholine;oxane

C97H130BrN17O13S4 — CID 164952072

About 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetamide;tert-butyl (2R,5S)-2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl (2R,5S)-5-methyl-2-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)piperidine-1-carboxylate;4-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]morpholine;oxane

2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetamide;tert-butyl (2R,5S)-2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl (2R,5S)-5-methyl-2-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)piperidine-1-carboxylate;4-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]morpholine;oxane (PubChem CID 164952072) has the molecular formula C97H130BrN17O13S4 and a molecular weight of 1950.38 g/mol. Its IUPAC name is 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetamide;tert-butyl (2R,5S)-2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl (2R,5S)-5-methyl-2-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)piperidine-1-carboxylate;4-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]morpholine;oxane.

Molecular Properties

• Compound Name: 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetamide;tert-butyl (2R,5S)-2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl (2R,5S)-5-methyl-2-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)piperidine-1-carboxylate;4-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]morpholine;oxane
• PubChem CID: 164952072
• Molecular Formula: C97H130BrN17O13S4
• Molecular Weight: 1950.38 g/mol
• Exact Mass: 1947.81
• IUPAC Name: 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetamide;tert-butyl (2R,5S)-2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl (2R,5S)-5-methyl-2-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)piperidine-1-carboxylate;4-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]morpholine;oxane
• SMILES: C1CCOCC1.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(N4CCOCC4)nc3c2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.C[C@H]1CC[C@H](c2ccc3sc(Br)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CC[C@H](c2ccc3sc(N4CCOCC4)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CC[C@H](c2ccc3sc(N4CCOCC4)nc3c2)NC1
• InChI: InChI=1S/C26H32N6O3S.C22H31N3O3S.C18H23BrN2O2S.C17H23N3OS.C9H11N3O3.C5H10O/c1-3-17-12-19(14-28-23(17)27)29-24(33)25(34)32-15-16(2)4-6-21(32)18-5-7-22-20(13-18)30-26(36-22)31-8-10-35-11-9-31;1-15-5-7-18(25(14-15)21(26)28-22(2,3)4)16-6-8-19-17(13-16)23-20(29-19)24-9-11-27-12-10-24;1-11-5-7-14(21(10-11)17(22)23-18(2,3)4)12-6-8-15-13(9-12)20-16(19)24-15;1-12-2-4-14(18-11-12)13-3-5-16-15(10-13)19-17(22-16)20-6-8-21-9-7-20;1-2-5-3-6(4-11-7(5)10)12-8(13)9(14)15;1-2-4-6-5-3-1/h5,7,12-14,16,21H,3-4,6,8-11,15H2,1-2H3,(H2,27,28)(H,29,33);6,8,13,15,18H,5,7,9-12,14H2,1-4H3;6,8-9,11,14H,5,7,10H2,1-4H3;3,5,10,12,14,18H,2,4,6-9,11H2,1H3;3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15);1-5H2/t16-,21+;15-,18+;11-,14+;12-,14+;;/m0000../s1
• InChIKey: AQZKWVFZOMFRLR-BLYZUPENSA-N
• XLogP: 18.85
• TPSA: 362.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 11
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1950.38
LogP ≤ 5	18.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetamide;tert-butyl (2R,5S)-2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl (2R,5S)-5-methyl-2-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)piperidine-1-carboxylate;4-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]morpholine;oxane?

The IUPAC name of 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetamide;tert-butyl (2R,5S)-2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl (2R,5S)-5-methyl-2-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)piperidine-1-carboxylate;4-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]morpholine;oxane (CID 164952072) is 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetamide;tert-butyl (2R,5S)-2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl (2R,5S)-5-methyl-2-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)piperidine-1-carboxylate;4-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]morpholine;oxane.

What is the SMILES notation for 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetamide;tert-butyl (2R,5S)-2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl (2R,5S)-5-methyl-2-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)piperidine-1-carboxylate;4-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]morpholine;oxane?

The canonical SMILES for 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetamide;tert-butyl (2R,5S)-2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl (2R,5S)-5-methyl-2-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)piperidine-1-carboxylate;4-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]morpholine;oxane is C1CCOCC1.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(N4CCOCC4)nc3c2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.C[C@H]1CC[C@H](c2ccc3sc(Br)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CC[C@H](c2ccc3sc(N4CCOCC4)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CC[C@H](c2ccc3sc(N4CCOCC4)nc3c2)NC1.

What is the InChIKey of 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetamide;tert-butyl (2R,5S)-2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl (2R,5S)-5-methyl-2-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)piperidine-1-carboxylate;4-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]morpholine;oxane?

The InChIKey is AQZKWVFZOMFRLR-BLYZUPENSA-N. The full InChI is InChI=1S/C26H32N6O3S.C22H31N3O3S.C18H23BrN2O2S.C17H23N3OS.C9H11N3O3.C5H10O/c1-3-17-12-19(14-28-23(17)27)29-24(33)25(34)32-15-16(2)4-6-21(32)18-5-7-22-20(13-18)30-26(36-22)31-8-10-35-11-9-31;1-15-5-7-18(25(14-15)21(26)28-22(2,3)4)16-6-8-19-17(13-16)23-20(29-19)24-9-11-27-12-10-24;1-11-5-7-14(21(10-11)17(22)23-18(2,3)4)12-6-8-15-13(9-12)20-16(19)24-15;1-12-2-4-14(18-11-12)13-3-5-16-15(10-13)19-17(22-16)20-6-8-21-9-7-20;1-2-5-3-6(4-11-7(5)10)12-8(13)9(14)15;1-2-4-6-5-3-1/h5,7,12-14,16,21H,3-4,6,8-11,15H2,1-2H3,(H2,27,28)(H,29,33);6,8,13,15,18H,5,7,9-12,14H2,1-4H3;6,8-9,11,14H,5,7,10H2,1-4H3;3,5,10,12,14,18H,2,4,6-9,11H2,1H3;3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15);1-5H2/t16-,21+;15-,18+;11-,14+;12-,14+;;/m0000../s1.

What are the key properties of 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetamide;tert-butyl (2R,5S)-2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl (2R,5S)-5-methyl-2-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)piperidine-1-carboxylate;4-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]morpholine;oxane?

2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetamide;tert-butyl (2R,5S)-2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl (2R,5S)-5-methyl-2-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)piperidine-1-carboxylate;4-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]morpholine;oxane has a molecular weight of 1950.38 g/mol, XLogP of 18.85, 11 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetamide;tert-butyl (2R,5S)-2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl (2R,5S)-5-methyl-2-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)piperidine-1-carboxylate;4-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]morpholine;oxane is sourced from PubChem (CID 164952072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).