tris(5-[[2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazole

C84H86N20O13S4 — CID 165052267

About tris(5-[[2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazole

tris(5-[[2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazole (PubChem CID 165052267) has the molecular formula C84H86N20O13S4 and a molecular weight of 1712.01 g/mol. Its IUPAC name is tris(5-[[2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: tris(5-[[2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazole
• PubChem CID: 165052267
• Molecular Formula: C84H86N20O13S4
• Molecular Weight: 1712.01 g/mol
• Exact Mass: 1710.56
• IUPAC Name: tris(5-[[2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazole
• SMILES: C[C@@H]1CC[C@@H](c2ccc3scnc3c2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1.C[C@@H]1CC[C@@H](c2ccc3scnc3c2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1.C[C@@H]1CC[C@@H](c2ccc3scnc3c2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1.C[C@@H]1CC[C@@H](c2ccc3scnc3c2)NC1.NC(=O)c1cncc(NC(=O)C(=O)O)c1
• InChI: InChI=1S/3C21H21N5O3S.C13H16N2S.C8H7N3O4/c3*1-12-2-4-17(13-3-5-18-16(7-13)24-11-30-18)26(10-12)21(29)20(28)25-15-6-14(19(22)27)8-23-9-15;1-9-2-4-11(14-7-9)10-3-5-13-12(6-10)15-8-16-13;9-6(12)4-1-5(3-10-2-4)11-7(13)8(14)15/h3*3,5-9,11-12,17H,2,4,10H2,1H3,(H2,22,27)(H,25,28);3,5-6,8-9,11,14H,2,4,7H2,1H3;1-3H,(H2,9,12)(H,11,13)(H,14,15)/t3*12-,17+;9-,11+;/m1111./s1
• InChIKey: PVUNNJQDCANJGS-LDFIYAMESA-N
• XLogP: 10.75
• TPSA: 502.14 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	1712.01
LogP ≤ 5	10.75
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 tris(5-[[2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazole?

The IUPAC name of tris(5-[[2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazole (CID 165052267) is tris(5-[[2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazole.

What is the SMILES notation for tris(5-[[2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazole?

The canonical SMILES for tris(5-[[2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazole is C[C@@H]1CC[C@@H](c2ccc3scnc3c2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1.C[C@@H]1CC[C@@H](c2ccc3scnc3c2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1.C[C@@H]1CC[C@@H](c2ccc3scnc3c2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1.C[C@@H]1CC[C@@H](c2ccc3scnc3c2)NC1.NC(=O)c1cncc(NC(=O)C(=O)O)c1.

What is the InChIKey of tris(5-[[2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazole?

The InChIKey is PVUNNJQDCANJGS-LDFIYAMESA-N. The full InChI is InChI=1S/3C21H21N5O3S.C13H16N2S.C8H7N3O4/c3*1-12-2-4-17(13-3-5-18-16(7-13)24-11-30-18)26(10-12)21(29)20(28)25-15-6-14(19(22)27)8-23-9-15;1-9-2-4-11(14-7-9)10-3-5-13-12(6-10)15-8-16-13;9-6(12)4-1-5(3-10-2-4)11-7(13)8(14)15/h3*3,5-9,11-12,17H,2,4,10H2,1H3,(H2,22,27)(H,25,28);3,5-6,8-9,11,14H,2,4,7H2,1H3;1-3H,(H2,9,12)(H,11,13)(H,14,15)/t3*12-,17+;9-,11+;/m1111./s1.

What are the key properties of tris(5-[[2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazole?

tris(5-[[2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazole has a molecular weight of 1712.01 g/mol, XLogP of 10.75, 12 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tris(5-[[2-[(2S,5R)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetic acid;5-[(2S,5R)-5-methylpiperidin-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 165052267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).