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

C37H35N5O6S — CID 165060715

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

3-[6-[2-[2-[[5-[4-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylphenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 165060715) has the molecular formula C37H35N5O6S and a molecular weight of 677.78 g/mol. Its IUPAC name is 3-[6-[2-[2-[[5-[4-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylphenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[2-[2-[[5-[4-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylphenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 165060715
• Molecular Formula: C37H35N5O6S
• Molecular Weight: 677.78 g/mol
• Exact Mass: 677.23
• IUPAC Name: 3-[6-[2-[2-[[5-[4-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylphenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1ccc2nc(-c3ccc(-c4ccc(NCCOCCOc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)nc4)cc3C)sc2c1
• InChI: InChI=1S/C37H35N5O6S/c1-22-17-23(3-7-28(22)36-40-30-9-6-26(46-2)19-32(30)49-36)24-4-11-33(39-20-24)38-13-14-47-15-16-48-27-5-8-29-25(18-27)21-42(37(29)45)31-10-12-34(43)41-35(31)44/h3-9,11,17-20,31H,10,12-16,21H2,1-2H3,(H,38,39)(H,41,43,44)
• InChIKey: YTEDHEZTLJRFOB-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 131.98 Ų
• H-Bond Donors: 2
• 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	5.61
H-Bond Donors ≤ 5	2
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-[2-[[5-[4-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylphenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[2-[2-[[5-[4-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylphenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 165060715) is 3-[6-[2-[2-[[5-[4-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylphenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[2-[2-[[5-[4-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylphenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1ccc2nc(-c3ccc(-c4ccc(NCCOCCOc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)nc4)cc3C)sc2c1.

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

The InChIKey is YTEDHEZTLJRFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N5O6S/c1-22-17-23(3-7-28(22)36-40-30-9-6-26(46-2)19-32(30)49-36)24-4-11-33(39-20-24)38-13-14-47-15-16-48-27-5-8-29-25(18-27)21-42(37(29)45)31-10-12-34(43)41-35(31)44/h3-9,11,17-20,31H,10,12-16,21H2,1-2H3,(H,38,39)(H,41,43,44).

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

3-[6-[2-[2-[[5-[4-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylphenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 677.78 g/mol, XLogP of 5.61, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[2-[[5-[4-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylphenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 165060715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).