2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;bis(N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide);N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazole

C88H102N20O9S4 — CID 164970750

About 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;bis(N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide);N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazole

2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;bis(N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide);N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazole (PubChem CID 164970750) has the molecular formula C88H102N20O9S4 and a molecular weight of 1712.18 g/mol. Its IUPAC name is 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;bis(N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide);N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;bis(N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide);N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazole
• PubChem CID: 164970750
• Molecular Formula: C88H102N20O9S4
• Molecular Weight: 1712.18 g/mol
• Exact Mass: 1710.70
• IUPAC Name: 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;bis(N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide);N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazole
• SMILES: CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3scnc3c2)cnc1N.CCc1cc(NC(=O)C(=O)N2C[C@H](C)CC[C@H]2c2ccc3scnc3c2)cnc1N.CCc1cc(NC(=O)C(=O)N2C[C@H](C)CC[C@H]2c2ccc3scnc3c2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.C[C@@H]1CC[C@@H](c2ccc3scnc3c2)NC1
• InChI: InChI=1S/3C22H25N5O2S.C13H16N2S.C9H11N3O3/c3*1-3-14-8-16(10-24-20(14)23)26-21(28)22(29)27-11-13(2)4-6-18(27)15-5-7-19-17(9-15)25-12-30-19;1-9-2-4-11(14-7-9)10-3-5-13-12(6-10)15-8-16-13;1-2-5-3-6(4-11-7(5)10)12-8(13)9(14)15/h3*5,7-10,12-13,18H,3-4,6,11H2,1-2H3,(H2,23,24)(H,26,28);3,5-6,8-9,11,14H,2,4,7H2,1H3;3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15)/t3*13-,18+;9-,11+;/m1101./s1
• InChIKey: DBYPUMILUYFTBA-NZOPZZLCSA-N
• XLogP: 14.93
• TPSA: 433.86 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 12
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1712.18
LogP ≤ 5	14.93
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

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;bis(N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide);N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazole?

The IUPAC name of 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;bis(N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide);N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazole (CID 164970750) is 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;bis(N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide);N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazole.

What is the SMILES notation for 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;bis(N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide);N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazole?

The canonical SMILES for 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;bis(N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide);N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazole is CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3scnc3c2)cnc1N.CCc1cc(NC(=O)C(=O)N2C[C@H](C)CC[C@H]2c2ccc3scnc3c2)cnc1N.CCc1cc(NC(=O)C(=O)N2C[C@H](C)CC[C@H]2c2ccc3scnc3c2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.C[C@@H]1CC[C@@H](c2ccc3scnc3c2)NC1.

What is the InChIKey of 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;bis(N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide);N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazole?

The InChIKey is DBYPUMILUYFTBA-NZOPZZLCSA-N. The full InChI is InChI=1S/3C22H25N5O2S.C13H16N2S.C9H11N3O3/c3*1-3-14-8-16(10-24-20(14)23)26-21(28)22(29)27-11-13(2)4-6-18(27)15-5-7-19-17(9-15)25-12-30-19;1-9-2-4-11(14-7-9)10-3-5-13-12(6-10)15-8-16-13;1-2-5-3-6(4-11-7(5)10)12-8(13)9(14)15/h3*5,7-10,12-13,18H,3-4,6,11H2,1-2H3,(H2,23,24)(H,26,28);3,5-6,8-9,11,14H,2,4,7H2,1H3;3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15)/t3*13-,18+;9-,11+;/m1101./s1.

What are the key properties of 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;bis(N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide);N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazole?

2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;bis(N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide);N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazole has a molecular weight of 1712.18 g/mol, XLogP of 14.93, 12 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-amino-5-ethyl-3-pyridinyl)amino]-2-oxoacetic acid;bis(N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide);N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 164970750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).