tert-butyl 4-[5-[7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-1,3-benzothiazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate;(4R)-4-[(1R)-1-[[5-[6-methoxy-5-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one

C68H85BN14O13S4 — CID 161386401

About tert-butyl 4-[5-[7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-1,3-benzothiazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate;(4R)-4-[(1R)-1-[[5-[6-methoxy-5-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one

tert-butyl 4-[5-[7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-1,3-benzothiazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate;(4R)-4-[(1R)-1-[[5-[6-methoxy-5-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one (PubChem CID 161386401) has the molecular formula C68H85BN14O13S4 and a molecular weight of 1445.59 g/mol. Its IUPAC name is tert-butyl 4-[5-[7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-1,3-benzothiazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate;(4R)-4-[(1R)-1-[[5-[6-methoxy-5-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-1,3-benzothiazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate;(4R)-4-[(1R)-1-[[5-[6-methoxy-5-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
• PubChem CID: 161386401
• Molecular Formula: C68H85BN14O13S4
• Molecular Weight: 1445.59 g/mol
• Exact Mass: 1444.54
• IUPAC Name: tert-butyl 4-[5-[7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-1,3-benzothiazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate;(4R)-4-[(1R)-1-[[5-[6-methoxy-5-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cc(O[C@H](C)[C@H]3CNC(=O)C3)c3scnc3c2)cnc1N1CCN(S(C)(=O)=O)CC1.C[C@@H](Oc1cc(-c2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)cc2ncsc12)[C@H]1CNC(=O)C1.C[C@@H](Oc1cc(B2OC(C)(C)C(C)(C)O2)cc2ncsc12)[C@H]1CNC(=O)C1
• InChI: InChI=1S/C26H32N6O4S.C23H28N6O5S2.C19H25BN2O4S/c1-16(18-11-23(33)29-12-18)35-21-10-17(9-19-24(21)37-15-30-19)20-13-28-22(14-27-20)31-5-7-32(8-6-31)25(34)36-26(2,3)4;1-14(16-10-20(30)24-11-16)34-19-9-15(8-17-21(19)35-13-26-17)18-12-25-22(23(27-18)33-2)28-4-6-29(7-5-28)36(3,31)32;1-11(12-6-16(23)21-9-12)24-15-8-13(7-14-17(15)27-10-22-14)20-25-18(2,3)19(4,5)26-20/h9-10,13-16,18H,5-8,11-12H2,1-4H3,(H,29,33);8-9,12-14,16H,4-7,10-11H2,1-3H3,(H,24,30);7-8,10-12H,6,9H2,1-5H3,(H,21,23)/t16-,18-;14-,16-;11-,12-/m111/s1
• InChIKey: VSKFEMFQGUSVMR-AQXBTSKTSA-N
• XLogP: 7.96
• TPSA: 306.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1445.59
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-1,3-benzothiazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate;(4R)-4-[(1R)-1-[[5-[6-methoxy-5-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?

The IUPAC name of tert-butyl 4-[5-[7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-1,3-benzothiazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate;(4R)-4-[(1R)-1-[[5-[6-methoxy-5-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one (CID 161386401) is tert-butyl 4-[5-[7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-1,3-benzothiazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate;(4R)-4-[(1R)-1-[[5-[6-methoxy-5-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one.

What is the SMILES notation for tert-butyl 4-[5-[7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-1,3-benzothiazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate;(4R)-4-[(1R)-1-[[5-[6-methoxy-5-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?

The canonical SMILES for tert-butyl 4-[5-[7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-1,3-benzothiazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate;(4R)-4-[(1R)-1-[[5-[6-methoxy-5-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one is COc1nc(-c2cc(O[C@H](C)[C@H]3CNC(=O)C3)c3scnc3c2)cnc1N1CCN(S(C)(=O)=O)CC1.C[C@@H](Oc1cc(-c2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)cc2ncsc12)[C@H]1CNC(=O)C1.C[C@@H](Oc1cc(B2OC(C)(C)C(C)(C)O2)cc2ncsc12)[C@H]1CNC(=O)C1.

What is the InChIKey of tert-butyl 4-[5-[7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-1,3-benzothiazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate;(4R)-4-[(1R)-1-[[5-[6-methoxy-5-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?

The InChIKey is VSKFEMFQGUSVMR-AQXBTSKTSA-N. The full InChI is InChI=1S/C26H32N6O4S.C23H28N6O5S2.C19H25BN2O4S/c1-16(18-11-23(33)29-12-18)35-21-10-17(9-19-24(21)37-15-30-19)20-13-28-22(14-27-20)31-5-7-32(8-6-31)25(34)36-26(2,3)4;1-14(16-10-20(30)24-11-16)34-19-9-15(8-17-21(19)35-13-26-17)18-12-25-22(23(27-18)33-2)28-4-6-29(7-5-28)36(3,31)32;1-11(12-6-16(23)21-9-12)24-15-8-13(7-14-17(15)27-10-22-14)20-25-18(2,3)19(4,5)26-20/h9-10,13-16,18H,5-8,11-12H2,1-4H3,(H,29,33);8-9,12-14,16H,4-7,10-11H2,1-3H3,(H,24,30);7-8,10-12H,6,9H2,1-5H3,(H,21,23)/t16-,18-;14-,16-;11-,12-/m111/s1.

What are the key properties of tert-butyl 4-[5-[7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-1,3-benzothiazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate;(4R)-4-[(1R)-1-[[5-[6-methoxy-5-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?

tert-butyl 4-[5-[7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-1,3-benzothiazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate;(4R)-4-[(1R)-1-[[5-[6-methoxy-5-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one has a molecular weight of 1445.59 g/mol, XLogP of 7.96, 16 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]-1,3-benzothiazol-5-yl]pyrazin-2-yl]piperazine-1-carboxylate;(4R)-4-[(1R)-1-[[5-[6-methoxy-5-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 161386401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).