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

C46H56N10O5S2 — CID 164978494

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

2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(2-ethyl-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;2-ethyl-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole (PubChem CID 164978494) has the molecular formula C46H56N10O5S2 and a molecular weight of 893.15 g/mol. Its IUPAC name is 2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(2-ethyl-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;2-ethyl-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(2-ethyl-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;2-ethyl-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole
• PubChem CID: 164978494
• Molecular Formula: C46H56N10O5S2
• Molecular Weight: 893.15 g/mol
• Exact Mass: 892.39
• IUPAC Name: 2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(2-ethyl-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;2-ethyl-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole
• SMILES: CCc1nc2cc([C@H]3CC[C@H](C)CN3)ccc2s1.CCc1nc2cc([C@H]3CC[C@H](C)CN3C(=O)C(=O)Nc3cnc(N)c(C)c3)ccc2s1.Cc1cc(NC(=O)C(=O)O)cnc1N
• InChI: InChI=1S/C23H27N5O2S.C15H20N2S.C8H9N3O3/c1-4-20-27-17-10-15(6-8-19(17)31-20)18-7-5-13(2)12-28(18)23(30)22(29)26-16-9-14(3)21(24)25-11-16;1-3-15-17-13-8-11(5-7-14(13)18-15)12-6-4-10(2)9-16-12;1-4-2-5(3-10-6(4)9)11-7(12)8(13)14/h6,8-11,13,18H,4-5,7,12H2,1-3H3,(H2,24,25)(H,26,29);5,7-8,10,12,16H,3-4,6,9H2,1-2H3;2-3H,1H3,(H2,9,10)(H,11,12)(H,13,14)/t13-,18+;10-,12+;/m00./s1
• InChIKey: FDBCTASXQBQEIX-BFROFWNASA-N
• XLogP: 8.00
• TPSA: 231.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	893.15
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of 2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(2-ethyl-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;2-ethyl-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole (CID 164978494) is 2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(2-ethyl-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;2-ethyl-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole.

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

The canonical SMILES for 2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(2-ethyl-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;2-ethyl-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole is CCc1nc2cc([C@H]3CC[C@H](C)CN3)ccc2s1.CCc1nc2cc([C@H]3CC[C@H](C)CN3C(=O)C(=O)Nc3cnc(N)c(C)c3)ccc2s1.Cc1cc(NC(=O)C(=O)O)cnc1N.

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

The InChIKey is FDBCTASXQBQEIX-BFROFWNASA-N. The full InChI is InChI=1S/C23H27N5O2S.C15H20N2S.C8H9N3O3/c1-4-20-27-17-10-15(6-8-19(17)31-20)18-7-5-13(2)12-28(18)23(30)22(29)26-16-9-14(3)21(24)25-11-16;1-3-15-17-13-8-11(5-7-14(13)18-15)12-6-4-10(2)9-16-12;1-4-2-5(3-10-6(4)9)11-7(12)8(13)14/h6,8-11,13,18H,4-5,7,12H2,1-3H3,(H2,24,25)(H,26,29);5,7-8,10,12,16H,3-4,6,9H2,1-2H3;2-3H,1H3,(H2,9,10)(H,11,12)(H,13,14)/t13-,18+;10-,12+;/m00./s1.

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

2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(2-ethyl-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;2-ethyl-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole has a molecular weight of 893.15 g/mol, XLogP of 8.00, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(2-ethyl-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;2-ethyl-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 164978494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).