(4R)-4-[(1R)-1-[[2-methyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one

C₂₂H₂₅N₃O₃S — CID 118396496

About (4R)-4-[(1R)-1-[[2-methyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one

(4R)-4-[(1R)-1-[[2-methyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one (PubChem CID 118396496) has the molecular formula C₂₂H₂₅N₃O₃S and a molecular weight of 411.53 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[[2-methyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4R)-4-[(1R)-1-[[2-methyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
• PubChem CID: 118396496
• Molecular Formula: C₂₂H₂₅N₃O₃S
• Molecular Weight: 411.53 g/mol
• Exact Mass: 411.16
• IUPAC Name: (4R)-4-[(1R)-1-[[2-methyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
• SMILES: Cc1nc2cc(-c3ccc(OC(C)C)nc3)cc(O[C@H](C)[C@H]3CNC(=O)C3)c2s1
• InChI: InChI=1S/C22H25N3O3S/c1-12(2)27-21-6-5-15(10-24-21)16-7-18-22(29-14(4)25-18)19(8-16)28-13(3)17-9-20(26)23-11-17/h5-8,10,12-13,17H,9,11H2,1-4H3,(H,23,26)/t13-,17-/m1/s1
• InChIKey: BEIRZEPFGHPCEV-CXAGYDPISA-N
• XLogP: 4.36
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.53
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-[[2-methyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?

The IUPAC name of (4R)-4-[(1R)-1-[[2-methyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one (CID 118396496) is (4R)-4-[(1R)-1-[[2-methyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one.

What is the SMILES notation for (4R)-4-[(1R)-1-[[2-methyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?

The canonical SMILES for (4R)-4-[(1R)-1-[[2-methyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one is Cc1nc2cc(-c3ccc(OC(C)C)nc3)cc(O[C@H](C)[C@H]3CNC(=O)C3)c2s1.

What is the InChIKey of (4R)-4-[(1R)-1-[[2-methyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?

The InChIKey is BEIRZEPFGHPCEV-CXAGYDPISA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-12(2)27-21-6-5-15(10-24-21)16-7-18-22(29-14(4)25-18)19(8-16)28-13(3)17-9-20(26)23-11-17/h5-8,10,12-13,17H,9,11H2,1-4H3,(H,23,26)/t13-,17-/m1/s1.

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

(4R)-4-[(1R)-1-[[2-methyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one has a molecular weight of 411.53 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(1R)-1-[[2-methyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 118396496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118396496 — identifiers, structure, computed properties (public domain)

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