3-[6-[2-[3-[5-[5-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-2-pyridinyl]-2-pyridinyl]propoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C37H35N5O6S — CID 164951120

About 3-[6-[2-[3-[5-[5-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-2-pyridinyl]-2-pyridinyl]propoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[2-[3-[5-[5-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-2-pyridinyl]-2-pyridinyl]propoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 164951120) has the molecular formula C37H35N5O6S and a molecular weight of 677.78 g/mol. Its IUPAC name is 3-[6-[2-[3-[5-[5-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-2-pyridinyl]-2-pyridinyl]propoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[2-[3-[5-[5-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-2-pyridinyl]-2-pyridinyl]propoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 164951120
• Molecular Formula: C37H35N5O6S
• Molecular Weight: 677.78 g/mol
• Exact Mass: 677.23
• IUPAC Name: 3-[6-[2-[3-[5-[5-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-2-pyridinyl]-2-pyridinyl]propoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1ccc2nc(-c3cnc(-c4ccc(CCCOCCOc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)nc4)cc3C)sc2c1
• InChI: InChI=1S/C37H35N5O6S/c1-22-16-31(39-20-29(22)36-40-30-10-8-26(46-2)18-33(30)49-36)23-5-6-25(38-19-23)4-3-13-47-14-15-48-27-7-9-28-24(17-27)21-42(37(28)45)32-11-12-34(43)41-35(32)44/h5-10,16-20,32H,3-4,11-15,21H2,1-2H3,(H,41,43,44)
• InChIKey: UJMMESMEOBYEPA-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 132.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.78
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[3-[5-[5-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-2-pyridinyl]-2-pyridinyl]propoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[2-[3-[5-[5-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-2-pyridinyl]-2-pyridinyl]propoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 164951120) is 3-[6-[2-[3-[5-[5-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-2-pyridinyl]-2-pyridinyl]propoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[2-[3-[5-[5-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-2-pyridinyl]-2-pyridinyl]propoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[2-[3-[5-[5-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-2-pyridinyl]-2-pyridinyl]propoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1ccc2nc(-c3cnc(-c4ccc(CCCOCCOc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)nc4)cc3C)sc2c1.

What is the InChIKey of 3-[6-[2-[3-[5-[5-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-2-pyridinyl]-2-pyridinyl]propoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is UJMMESMEOBYEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N5O6S/c1-22-16-31(39-20-29(22)36-40-30-10-8-26(46-2)18-33(30)49-36)23-5-6-25(38-19-23)4-3-13-47-14-15-48-27-7-9-28-24(17-27)21-42(37(28)45)32-11-12-34(43)41-35(32)44/h5-10,16-20,32H,3-4,11-15,21H2,1-2H3,(H,41,43,44).

What are the key properties of 3-[6-[2-[3-[5-[5-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-2-pyridinyl]-2-pyridinyl]propoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[2-[3-[5-[5-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-2-pyridinyl]-2-pyridinyl]propoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 677.78 g/mol, XLogP of 5.53, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[3-[5-[5-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-2-pyridinyl]-2-pyridinyl]propoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 164951120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).