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

C51H61N9O7S2 — CID 165100256

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

N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(oxolan-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;3-(6-amino-5-methyl-3-pyridinyl)-2-oxopropanoic acid;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(oxolan-3-yl)-1,3-benzothiazole (PubChem CID 165100256) has the molecular formula C51H61N9O7S2 and a molecular weight of 976.24 g/mol. Its IUPAC name is N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(oxolan-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;3-(6-amino-5-methyl-3-pyridinyl)-2-oxopropanoic acid;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(oxolan-3-yl)-1,3-benzothiazole.

Molecular Properties

• Compound Name: N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(oxolan-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;3-(6-amino-5-methyl-3-pyridinyl)-2-oxopropanoic acid;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(oxolan-3-yl)-1,3-benzothiazole
• PubChem CID: 165100256
• Molecular Formula: C51H61N9O7S2
• Molecular Weight: 976.24 g/mol
• Exact Mass: 975.41
• IUPAC Name: N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(oxolan-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;3-(6-amino-5-methyl-3-pyridinyl)-2-oxopropanoic acid;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(oxolan-3-yl)-1,3-benzothiazole
• SMILES: C[C@H]1CC[C@H](c2ccc3sc(C4CCOC4)nc3c2)NC1.Cc1cc(CC(=O)C(=O)O)cnc1N.Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CCOC4)nc3c2)cnc1N
• InChI: InChI=1S/C25H29N5O3S.C17H22N2OS.C9H10N2O3/c1-14-3-5-20(16-4-6-21-19(10-16)29-24(34-21)17-7-8-33-13-17)30(12-14)25(32)23(31)28-18-9-15(2)22(26)27-11-18;1-11-2-4-14(18-9-11)12-3-5-16-15(8-12)19-17(21-16)13-6-7-20-10-13;1-5-2-6(4-11-8(5)10)3-7(12)9(13)14/h4,6,9-11,14,17,20H,3,5,7-8,12-13H2,1-2H3,(H2,26,27)(H,28,31);3,5,8,11,13-14,18H,2,4,6-7,9-10H2,1H3;2,4H,3H2,1H3,(H2,10,11)(H,13,14)/t14-,17?,20+;11-,13?,14+;/m00./s1
• InChIKey: YEZCHCUENBCJIZ-PCYNROILSA-N
• XLogP: 8.05
• TPSA: 237.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.24
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(oxolan-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;3-(6-amino-5-methyl-3-pyridinyl)-2-oxopropanoic acid;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(oxolan-3-yl)-1,3-benzothiazole?

The IUPAC name of N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(oxolan-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;3-(6-amino-5-methyl-3-pyridinyl)-2-oxopropanoic acid;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(oxolan-3-yl)-1,3-benzothiazole (CID 165100256) is N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(oxolan-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;3-(6-amino-5-methyl-3-pyridinyl)-2-oxopropanoic acid;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(oxolan-3-yl)-1,3-benzothiazole.

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

The canonical SMILES for N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(oxolan-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;3-(6-amino-5-methyl-3-pyridinyl)-2-oxopropanoic acid;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(oxolan-3-yl)-1,3-benzothiazole is C[C@H]1CC[C@H](c2ccc3sc(C4CCOC4)nc3c2)NC1.Cc1cc(CC(=O)C(=O)O)cnc1N.Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CCOC4)nc3c2)cnc1N.

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

The InChIKey is YEZCHCUENBCJIZ-PCYNROILSA-N. The full InChI is InChI=1S/C25H29N5O3S.C17H22N2OS.C9H10N2O3/c1-14-3-5-20(16-4-6-21-19(10-16)29-24(34-21)17-7-8-33-13-17)30(12-14)25(32)23(31)28-18-9-15(2)22(26)27-11-18;1-11-2-4-14(18-9-11)12-3-5-16-15(8-12)19-17(21-16)13-6-7-20-10-13;1-5-2-6(4-11-8(5)10)3-7(12)9(13)14/h4,6,9-11,14,17,20H,3,5,7-8,12-13H2,1-2H3,(H2,26,27)(H,28,31);3,5,8,11,13-14,18H,2,4,6-7,9-10H2,1H3;2,4H,3H2,1H3,(H2,10,11)(H,13,14)/t14-,17?,20+;11-,13?,14+;/m00./s1.

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

N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(oxolan-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;3-(6-amino-5-methyl-3-pyridinyl)-2-oxopropanoic acid;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(oxolan-3-yl)-1,3-benzothiazole has a molecular weight of 976.24 g/mol, XLogP of 8.05, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(oxolan-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;3-(6-amino-5-methyl-3-pyridinyl)-2-oxopropanoic acid;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(oxolan-3-yl)-1,3-benzothiazole is sourced from PubChem (CID 165100256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).