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-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1,2,2-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazole

C90H122N18O7S3 — CID 164969146

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-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1,2,2-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazole

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-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1,2,2-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazole (PubChem CID 164969146) has the molecular formula C90H122N18O7S3 and a molecular weight of 1664.29 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-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1,2,2-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazole.

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-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1,2,2-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazole
• PubChem CID: 164969146
• Molecular Formula: C90H122N18O7S3
• Molecular Weight: 1664.29 g/mol
• Exact Mass: 1662.89
• 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-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1,2,2-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazole
• SMILES: CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CCN(C)C(C)(C)C4)nc3c2)cnc1N.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc([C@@H]4CCN(C)C(C)(C)C4)nc3c2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.C[C@H]1CC[C@H](c2ccc3sc(C4CCN(C)C(C)(C)C4)nc3c2)NC1
• InChI: InChI=1S/2C30H40N6O2S.C21H31N3S.C9H11N3O3/c2*1-6-19-13-22(16-32-26(19)31)33-27(37)29(38)36-17-18(2)7-9-24(36)20-8-10-25-23(14-20)34-28(39-25)21-11-12-35(5)30(3,4)15-21;1-14-5-7-17(22-13-14)15-6-8-19-18(11-15)23-20(25-19)16-9-10-24(4)21(2,3)12-16;1-2-5-3-6(4-11-7(5)10)12-8(13)9(14)15/h2*8,10,13-14,16,18,21,24H,6-7,9,11-12,15,17H2,1-5H3,(H2,31,32)(H,33,37);6,8,11,14,16-17,22H,5,7,9-10,12-13H2,1-4H3;3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15)/t18-,21?,24+;18-,21+,24+;14-,16?,17+;/m000./s1
• InChIKey: CWOXRDYNCANXAW-JPYFUGCVSA-N
• XLogP: 15.92
• TPSA: 342.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1664.29
LogP ≤ 5	15.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

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-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1,2,2-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazole?

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-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1,2,2-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazole (CID 164969146) 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-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1,2,2-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazole.

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-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1,2,2-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazole?

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-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1,2,2-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazole is CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CCN(C)C(C)(C)C4)nc3c2)cnc1N.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc([C@@H]4CCN(C)C(C)(C)C4)nc3c2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.C[C@H]1CC[C@H](c2ccc3sc(C4CCN(C)C(C)(C)C4)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-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1,2,2-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazole?

The InChIKey is CWOXRDYNCANXAW-JPYFUGCVSA-N. The full InChI is InChI=1S/2C30H40N6O2S.C21H31N3S.C9H11N3O3/c2*1-6-19-13-22(16-32-26(19)31)33-27(37)29(38)36-17-18(2)7-9-24(36)20-8-10-25-23(14-20)34-28(39-25)21-11-12-35(5)30(3,4)15-21;1-14-5-7-17(22-13-14)15-6-8-19-18(11-15)23-20(25-19)16-9-10-24(4)21(2,3)12-16;1-2-5-3-6(4-11-7(5)10)12-8(13)9(14)15/h2*8,10,13-14,16,18,21,24H,6-7,9,11-12,15,17H2,1-5H3,(H2,31,32)(H,33,37);6,8,11,14,16-17,22H,5,7,9-10,12-13H2,1-4H3;3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15)/t18-,21?,24+;18-,21+,24+;14-,16?,17+;/m000./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-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1,2,2-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazole?

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-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1,2,2-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazole has a molecular weight of 1664.29 g/mol, XLogP of 15.92, 12 rotatable bonds, 8 hydrogen bond donors, and 22 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-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1,2,2-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2-trimethylpiperidin-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 164969146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).