(4R)-4-[(1R)-1-[[5-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(3-methoxy-4-piperazin-1-ylphenyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one

C51H60N8O7S2 — CID 158908071

About (4R)-4-[(1R)-1-[[5-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(3-methoxy-4-piperazin-1-ylphenyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one

(4R)-4-[(1R)-1-[[5-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(3-methoxy-4-piperazin-1-ylphenyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one (PubChem CID 158908071) has the molecular formula C51H60N8O7S2 and a molecular weight of 961.22 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[[5-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(3-methoxy-4-piperazin-1-ylphenyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4R)-4-[(1R)-1-[[5-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(3-methoxy-4-piperazin-1-ylphenyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
• PubChem CID: 158908071
• Molecular Formula: C51H60N8O7S2
• Molecular Weight: 961.22 g/mol
• Exact Mass: 960.40
• IUPAC Name: (4R)-4-[(1R)-1-[[5-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(3-methoxy-4-piperazin-1-ylphenyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
• SMILES: COc1cc(-c2cc(O[C@H](C)[C@H]3CNC(=O)C3)c3scnc3c2)ccc1N1CCN(C2COC2)CC1.COc1cc(-c2cc(O[C@H](C)[C@H]3CNC(=O)C3)c3scnc3c2)ccc1N1CCNCC1
• InChI: InChI=1S/C27H32N4O4S.C24H28N4O3S/c1-17(20-12-26(32)28-13-20)35-25-11-19(9-22-27(25)36-16-29-22)18-3-4-23(24(10-18)33-2)31-7-5-30(6-8-31)21-14-34-15-21;1-15(18-12-23(29)26-13-18)31-22-11-17(9-19-24(22)32-14-27-19)16-3-4-20(21(10-16)30-2)28-7-5-25-6-8-28/h3-4,9-11,16-17,20-21H,5-8,12-15H2,1-2H3,(H,28,32);3-4,9-11,14-15,18,25H,5-8,12-13H2,1-2H3,(H,26,29)/t17-,20-;15-,18-/m11/s1
• InChIKey: JGHKBNLZUKMLLB-PYMVQQPXSA-N
• XLogP: 6.68
• TPSA: 151.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.22
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-[[5-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(3-methoxy-4-piperazin-1-ylphenyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?

The IUPAC name of (4R)-4-[(1R)-1-[[5-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(3-methoxy-4-piperazin-1-ylphenyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one (CID 158908071) is (4R)-4-[(1R)-1-[[5-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(3-methoxy-4-piperazin-1-ylphenyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one.

What is the SMILES notation for (4R)-4-[(1R)-1-[[5-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(3-methoxy-4-piperazin-1-ylphenyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?

The canonical SMILES for (4R)-4-[(1R)-1-[[5-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(3-methoxy-4-piperazin-1-ylphenyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one is COc1cc(-c2cc(O[C@H](C)[C@H]3CNC(=O)C3)c3scnc3c2)ccc1N1CCN(C2COC2)CC1.COc1cc(-c2cc(O[C@H](C)[C@H]3CNC(=O)C3)c3scnc3c2)ccc1N1CCNCC1.

What is the InChIKey of (4R)-4-[(1R)-1-[[5-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(3-methoxy-4-piperazin-1-ylphenyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?

The InChIKey is JGHKBNLZUKMLLB-PYMVQQPXSA-N. The full InChI is InChI=1S/C27H32N4O4S.C24H28N4O3S/c1-17(20-12-26(32)28-13-20)35-25-11-19(9-22-27(25)36-16-29-22)18-3-4-23(24(10-18)33-2)31-7-5-30(6-8-31)21-14-34-15-21;1-15(18-12-23(29)26-13-18)31-22-11-17(9-19-24(22)32-14-27-19)16-3-4-20(21(10-16)30-2)28-7-5-25-6-8-28/h3-4,9-11,16-17,20-21H,5-8,12-15H2,1-2H3,(H,28,32);3-4,9-11,14-15,18,25H,5-8,12-13H2,1-2H3,(H,26,29)/t17-,20-;15-,18-/m11/s1.

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

(4R)-4-[(1R)-1-[[5-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(3-methoxy-4-piperazin-1-ylphenyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one has a molecular weight of 961.22 g/mol, XLogP of 6.68, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(1R)-1-[[5-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[[5-(3-methoxy-4-piperazin-1-ylphenyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 158908071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).