(4R)-4-[(1R)-1-[[5-[5-(4-acetylpiperazin-1-yl)-6-methoxy-2-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(6-methoxy-5-piperazin-1-yl-2-pyridinyl)-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

C67H81BN12O11S3 — CID 159268798

About (4R)-4-[(1R)-1-[[5-[5-(4-acetylpiperazin-1-yl)-6-methoxy-2-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(6-methoxy-5-piperazin-1-yl-2-pyridinyl)-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

(4R)-4-[(1R)-1-[[5-[5-(4-acetylpiperazin-1-yl)-6-methoxy-2-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(6-methoxy-5-piperazin-1-yl-2-pyridinyl)-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 159268798) has the molecular formula C67H81BN12O11S3 and a molecular weight of 1337.47 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[[5-[5-(4-acetylpiperazin-1-yl)-6-methoxy-2-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(6-methoxy-5-piperazin-1-yl-2-pyridinyl)-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: (4R)-4-[(1R)-1-[[5-[5-(4-acetylpiperazin-1-yl)-6-methoxy-2-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(6-methoxy-5-piperazin-1-yl-2-pyridinyl)-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: 159268798
• Molecular Formula: C67H81BN12O11S3
• Molecular Weight: 1337.47 g/mol
• Exact Mass: 1336.54
• IUPAC Name: (4R)-4-[(1R)-1-[[5-[5-(4-acetylpiperazin-1-yl)-6-methoxy-2-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(6-methoxy-5-piperazin-1-yl-2-pyridinyl)-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)ccc1N1CCN(C(C)=O)CC1.COc1nc(-c2cc(O[C@H](C)[C@H]3CNC(=O)C3)c3scnc3c2)ccc1N1CCNCC1.C[C@@H](Oc1cc(B2OC(C)(C)C(C)(C)O2)cc2ncsc12)[C@H]1CNC(=O)C1
• InChI: InChI=1S/C25H29N5O4S.C23H27N5O3S.C19H25BN2O4S/c1-15(18-12-23(32)26-13-18)34-22-11-17(10-20-24(22)35-14-27-20)19-4-5-21(25(28-19)33-3)30-8-6-29(7-9-30)16(2)31;1-14(16-11-21(29)25-12-16)31-20-10-15(9-18-22(20)32-13-26-18)17-3-4-19(23(27-17)30-2)28-7-5-24-6-8-28;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/h4-5,10-11,14-15,18H,6-9,12-13H2,1-3H3,(H,26,32);3-4,9-10,13-14,16,24H,5-8,11-12H2,1-2H3,(H,25,29);7-8,10-12H,6,9H2,1-5H3,(H,21,23)/t15-,18-;14-,16-;11-,12-/m111/s1
• InChIKey: KXLFUGZLJRRBAE-HJKOQLSUSA-N
• XLogP: 8.12
• TPSA: 255.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1337.47
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-[[5-[5-(4-acetylpiperazin-1-yl)-6-methoxy-2-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(6-methoxy-5-piperazin-1-yl-2-pyridinyl)-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 (4R)-4-[(1R)-1-[[5-[5-(4-acetylpiperazin-1-yl)-6-methoxy-2-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(6-methoxy-5-piperazin-1-yl-2-pyridinyl)-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 159268798) is (4R)-4-[(1R)-1-[[5-[5-(4-acetylpiperazin-1-yl)-6-methoxy-2-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(6-methoxy-5-piperazin-1-yl-2-pyridinyl)-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 (4R)-4-[(1R)-1-[[5-[5-(4-acetylpiperazin-1-yl)-6-methoxy-2-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(6-methoxy-5-piperazin-1-yl-2-pyridinyl)-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 (4R)-4-[(1R)-1-[[5-[5-(4-acetylpiperazin-1-yl)-6-methoxy-2-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(6-methoxy-5-piperazin-1-yl-2-pyridinyl)-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)ccc1N1CCN(C(C)=O)CC1.COc1nc(-c2cc(O[C@H](C)[C@H]3CNC(=O)C3)c3scnc3c2)ccc1N1CCNCC1.C[C@@H](Oc1cc(B2OC(C)(C)C(C)(C)O2)cc2ncsc12)[C@H]1CNC(=O)C1.

What is the InChIKey of (4R)-4-[(1R)-1-[[5-[5-(4-acetylpiperazin-1-yl)-6-methoxy-2-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(6-methoxy-5-piperazin-1-yl-2-pyridinyl)-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 KXLFUGZLJRRBAE-HJKOQLSUSA-N. The full InChI is InChI=1S/C25H29N5O4S.C23H27N5O3S.C19H25BN2O4S/c1-15(18-12-23(32)26-13-18)34-22-11-17(10-20-24(22)35-14-27-20)19-4-5-21(25(28-19)33-3)30-8-6-29(7-9-30)16(2)31;1-14(16-11-21(29)25-12-16)31-20-10-15(9-18-22(20)32-13-26-18)17-3-4-19(23(27-17)30-2)28-7-5-24-6-8-28;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/h4-5,10-11,14-15,18H,6-9,12-13H2,1-3H3,(H,26,32);3-4,9-10,13-14,16,24H,5-8,11-12H2,1-2H3,(H,25,29);7-8,10-12H,6,9H2,1-5H3,(H,21,23)/t15-,18-;14-,16-;11-,12-/m111/s1.

What are the key properties of (4R)-4-[(1R)-1-[[5-[5-(4-acetylpiperazin-1-yl)-6-methoxy-2-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(6-methoxy-5-piperazin-1-yl-2-pyridinyl)-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?

(4R)-4-[(1R)-1-[[5-[5-(4-acetylpiperazin-1-yl)-6-methoxy-2-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(6-methoxy-5-piperazin-1-yl-2-pyridinyl)-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 1337.47 g/mol, XLogP of 8.12, 16 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(1R)-1-[[5-[5-(4-acetylpiperazin-1-yl)-6-methoxy-2-pyridinyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(6-methoxy-5-piperazin-1-yl-2-pyridinyl)-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 159268798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).