3-[6-[7-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-methylphenyl]-1,3-benzothiazol-6-yl]-2-oxoheptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C41H41N5O5S — CID 165022092

About 3-[6-[7-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-methylphenyl]-1,3-benzothiazol-6-yl]-2-oxoheptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[7-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-methylphenyl]-1,3-benzothiazol-6-yl]-2-oxoheptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 165022092) has the molecular formula C41H41N5O5S and a molecular weight of 715.88 g/mol. Its IUPAC name is 3-[6-[7-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-methylphenyl]-1,3-benzothiazol-6-yl]-2-oxoheptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[7-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-methylphenyl]-1,3-benzothiazol-6-yl]-2-oxoheptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 165022092
• Molecular Formula: C41H41N5O5S
• Molecular Weight: 715.88 g/mol
• Exact Mass: 715.28
• IUPAC Name: 3-[6-[7-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-methylphenyl]-1,3-benzothiazol-6-yl]-2-oxoheptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1cc(-c2ccc(N(C)C)nc2)ccc1-c1nc2ccc(CCCCCC(=O)COc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cc2s1
• InChI: InChI=1S/C41H41N5O5S/c1-25-19-27(28-11-17-37(42-22-28)45(2)3)10-13-32(25)40-43-34-15-9-26(20-36(34)52-40)7-5-4-6-8-30(47)24-51-31-12-14-33-29(21-31)23-46(41(33)50)35-16-18-38(48)44-39(35)49/h9-15,17,19-22,35H,4-8,16,18,23-24H2,1-3H3,(H,44,48,49)
• InChIKey: ARIOGQBJPOXKNV-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 121.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.88
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[7-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-methylphenyl]-1,3-benzothiazol-6-yl]-2-oxoheptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[7-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-methylphenyl]-1,3-benzothiazol-6-yl]-2-oxoheptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 165022092) is 3-[6-[7-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-methylphenyl]-1,3-benzothiazol-6-yl]-2-oxoheptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[7-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-methylphenyl]-1,3-benzothiazol-6-yl]-2-oxoheptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[7-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-methylphenyl]-1,3-benzothiazol-6-yl]-2-oxoheptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1cc(-c2ccc(N(C)C)nc2)ccc1-c1nc2ccc(CCCCCC(=O)COc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cc2s1.

What is the InChIKey of 3-[6-[7-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-methylphenyl]-1,3-benzothiazol-6-yl]-2-oxoheptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ARIOGQBJPOXKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N5O5S/c1-25-19-27(28-11-17-37(42-22-28)45(2)3)10-13-32(25)40-43-34-15-9-26(20-36(34)52-40)7-5-4-6-8-30(47)24-51-31-12-14-33-29(21-31)23-46(41(33)50)35-16-18-38(48)44-39(35)49/h9-15,17,19-22,35H,4-8,16,18,23-24H2,1-3H3,(H,44,48,49).

What are the key properties of 3-[6-[7-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-methylphenyl]-1,3-benzothiazol-6-yl]-2-oxoheptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[7-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-methylphenyl]-1,3-benzothiazol-6-yl]-2-oxoheptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 715.88 g/mol, XLogP of 6.91, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[7-[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-methylphenyl]-1,3-benzothiazol-6-yl]-2-oxoheptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 165022092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).