2-[1-[2-[3-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]propoxy]ethyl]-2,6-dioxopiperidin-3-yl]-5-hydroxyisoindole-1,3-dione

C38H35N5O6S — CID 164995968

About 2-[1-[2-[3-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]propoxy]ethyl]-2,6-dioxopiperidin-3-yl]-5-hydroxyisoindole-1,3-dione

2-[1-[2-[3-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]propoxy]ethyl]-2,6-dioxopiperidin-3-yl]-5-hydroxyisoindole-1,3-dione (PubChem CID 164995968) has the molecular formula C38H35N5O6S and a molecular weight of 689.79 g/mol. Its IUPAC name is 2-[1-[2-[3-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]propoxy]ethyl]-2,6-dioxopiperidin-3-yl]-5-hydroxyisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[1-[2-[3-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]propoxy]ethyl]-2,6-dioxopiperidin-3-yl]-5-hydroxyisoindole-1,3-dione
• PubChem CID: 164995968
• Molecular Formula: C38H35N5O6S
• Molecular Weight: 689.79 g/mol
• Exact Mass: 689.23
• IUPAC Name: 2-[1-[2-[3-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]propoxy]ethyl]-2,6-dioxopiperidin-3-yl]-5-hydroxyisoindole-1,3-dione
• SMILES: CN(C)c1ccc2nc(-c3ccc(-c4ccc(CCCOCCN5C(=O)CCC(N6C(=O)c7ccc(O)cc7C6=O)C5=O)nc4)cc3)sc2c1
• InChI: InChI=1S/C38H35N5O6S/c1-41(2)27-11-14-31-33(20-27)50-35(40-31)24-7-5-23(6-8-24)25-9-10-26(39-22-25)4-3-18-49-19-17-42-34(45)16-15-32(38(42)48)43-36(46)29-13-12-28(44)21-30(29)37(43)47/h5-14,20-22,32,44H,3-4,15-19H2,1-2H3
• InChIKey: JOURBCVKZQXBRT-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 133.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.79
LogP ≤ 5	5.56
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 2-[1-[2-[3-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]propoxy]ethyl]-2,6-dioxopiperidin-3-yl]-5-hydroxyisoindole-1,3-dione?

The IUPAC name of 2-[1-[2-[3-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]propoxy]ethyl]-2,6-dioxopiperidin-3-yl]-5-hydroxyisoindole-1,3-dione (CID 164995968) is 2-[1-[2-[3-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]propoxy]ethyl]-2,6-dioxopiperidin-3-yl]-5-hydroxyisoindole-1,3-dione.

What is the SMILES notation for 2-[1-[2-[3-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]propoxy]ethyl]-2,6-dioxopiperidin-3-yl]-5-hydroxyisoindole-1,3-dione?

The canonical SMILES for 2-[1-[2-[3-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]propoxy]ethyl]-2,6-dioxopiperidin-3-yl]-5-hydroxyisoindole-1,3-dione is CN(C)c1ccc2nc(-c3ccc(-c4ccc(CCCOCCN5C(=O)CCC(N6C(=O)c7ccc(O)cc7C6=O)C5=O)nc4)cc3)sc2c1.

What is the InChIKey of 2-[1-[2-[3-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]propoxy]ethyl]-2,6-dioxopiperidin-3-yl]-5-hydroxyisoindole-1,3-dione?

The InChIKey is JOURBCVKZQXBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N5O6S/c1-41(2)27-11-14-31-33(20-27)50-35(40-31)24-7-5-23(6-8-24)25-9-10-26(39-22-25)4-3-18-49-19-17-42-34(45)16-15-32(38(42)48)43-36(46)29-13-12-28(44)21-30(29)37(43)47/h5-14,20-22,32,44H,3-4,15-19H2,1-2H3.

What are the key properties of 2-[1-[2-[3-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]propoxy]ethyl]-2,6-dioxopiperidin-3-yl]-5-hydroxyisoindole-1,3-dione?

2-[1-[2-[3-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]propoxy]ethyl]-2,6-dioxopiperidin-3-yl]-5-hydroxyisoindole-1,3-dione has a molecular weight of 689.79 g/mol, XLogP of 5.56, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[3-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]propoxy]ethyl]-2,6-dioxopiperidin-3-yl]-5-hydroxyisoindole-1,3-dione is sourced from PubChem (CID 164995968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).