5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;ethane;methylboronic acid;bis(pyridine)

C96H121BN22O9S3 — CID 157153473

About 5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;ethane;methylboronic acid;bis(pyridine)

5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;ethane;methylboronic acid;bis(pyridine) (PubChem CID 157153473) has the molecular formula C96H121BN22O9S3 and a molecular weight of 1834.18 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;ethane;methylboronic acid;bis(pyridine).

Molecular Properties

• Compound Name: 5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;ethane;methylboronic acid;bis(pyridine)
• PubChem CID: 157153473
• Molecular Formula: C96H121BN22O9S3
• Molecular Weight: 1834.18 g/mol
• Exact Mass: 1832.89
• IUPAC Name: 5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;ethane;methylboronic acid;bis(pyridine)
• SMILES: CB(O)O.CC.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nc(C3CCN(c4ccccn4)CC3)[nH]c(=O)c2-c2nc3ccccc3s2)C1.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nc(C3CCNCC3)[nH]c(=O)c2-c2nc3ccccc3s2)C1.O=c1[nH]c(C2CCN(c3ccccn3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1.c1ccncc1.c1ccncc1
• InChI: InChI=1S/C31H37N7O3S.C26H29N7OS.C26H34N6O3S.2C5H5N.C2H6.CH5BO2/c1-31(2,3)41-30(40)38-16-8-9-21(19-38)33-27-25(29-34-22-10-4-5-11-23(22)42-29)28(39)36-26(35-27)20-13-17-37(18-14-20)24-12-6-7-15-32-24;34-25-22(26-30-19-7-1-2-8-20(19)35-26)24(29-18-6-5-12-27-16-18)31-23(32-25)17-10-14-33(15-11-17)21-9-3-4-13-28-21;1-26(2,3)35-25(34)32-14-6-7-17(15-32)28-22-20(24-29-18-8-4-5-9-19(18)36-24)23(33)31-21(30-22)16-10-12-27-13-11-16;2*1-2-4-6-5-3-1;1-2;1-2(3)4/h4-7,10-12,15,20-21H,8-9,13-14,16-19H2,1-3H3,(H2,33,35,36,39);1-4,7-9,13,17-18,27H,5-6,10-12,14-16H2,(H2,29,31,32,34);4-5,8-9,16-17,27H,6-7,10-15H2,1-3H3,(H2,28,30,31,33);2*1-5H;1-2H3;3-4H,1H3/t21-;18-;17-;;;;/m111..../s1
• InChIKey: ALNMUVYIVFNCNA-BJNSXDHRSA-N
• XLogP: 16.23
• TPSA: 393.65 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 14
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1834.18
LogP ≤ 5	16.23
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;ethane;methylboronic acid;bis(pyridine)?

The IUPAC name of 5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;ethane;methylboronic acid;bis(pyridine) (CID 157153473) is 5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;ethane;methylboronic acid;bis(pyridine).

What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;ethane;methylboronic acid;bis(pyridine)?

The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;ethane;methylboronic acid;bis(pyridine) is CB(O)O.CC.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nc(C3CCN(c4ccccn4)CC3)[nH]c(=O)c2-c2nc3ccccc3s2)C1.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nc(C3CCNCC3)[nH]c(=O)c2-c2nc3ccccc3s2)C1.O=c1[nH]c(C2CCN(c3ccccn3)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1.c1ccncc1.c1ccncc1.

What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;ethane;methylboronic acid;bis(pyridine)?

The InChIKey is ALNMUVYIVFNCNA-BJNSXDHRSA-N. The full InChI is InChI=1S/C31H37N7O3S.C26H29N7OS.C26H34N6O3S.2C5H5N.C2H6.CH5BO2/c1-31(2,3)41-30(40)38-16-8-9-21(19-38)33-27-25(29-34-22-10-4-5-11-23(22)42-29)28(39)36-26(35-27)20-13-17-37(18-14-20)24-12-6-7-15-32-24;34-25-22(26-30-19-7-1-2-8-20(19)35-26)24(29-18-6-5-12-27-16-18)31-23(32-25)17-10-14-33(15-11-17)21-9-3-4-13-28-21;1-26(2,3)35-25(34)32-14-6-7-17(15-32)28-22-20(24-29-18-8-4-5-9-19(18)36-24)23(33)31-21(30-22)16-10-12-27-13-11-16;2*1-2-4-6-5-3-1;1-2;1-2(3)4/h4-7,10-12,15,20-21H,8-9,13-14,16-19H2,1-3H3,(H2,33,35,36,39);1-4,7-9,13,17-18,27H,5-6,10-12,14-16H2,(H2,29,31,32,34);4-5,8-9,16-17,27H,6-7,10-15H2,1-3H3,(H2,28,30,31,33);2*1-5H;1-2H3;3-4H,1H3/t21-;18-;17-;;;;/m111..../s1.

What are the key properties of 5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;ethane;methylboronic acid;bis(pyridine)?

5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;ethane;methylboronic acid;bis(pyridine) has a molecular weight of 1834.18 g/mol, XLogP of 16.23, 14 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;ethane;methylboronic acid;bis(pyridine) is sourced from PubChem (CID 157153473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).