3-(7-amino-3-oxo-1H-isoindol-2-yl)-1-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]propoxy]ethyl]piperidine-2,6-dione

C38H38N6O4S — CID 165021577

About 3-(7-amino-3-oxo-1H-isoindol-2-yl)-1-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]propoxy]ethyl]piperidine-2,6-dione

3-(7-amino-3-oxo-1H-isoindol-2-yl)-1-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]propoxy]ethyl]piperidine-2,6-dione (PubChem CID 165021577) has the molecular formula C38H38N6O4S and a molecular weight of 674.83 g/mol. Its IUPAC name is 3-(7-amino-3-oxo-1H-isoindol-2-yl)-1-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]propoxy]ethyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-(7-amino-3-oxo-1H-isoindol-2-yl)-1-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]propoxy]ethyl]piperidine-2,6-dione
• PubChem CID: 165021577
• Molecular Formula: C38H38N6O4S
• Molecular Weight: 674.83 g/mol
• Exact Mass: 674.27
• IUPAC Name: 3-(7-amino-3-oxo-1H-isoindol-2-yl)-1-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]propoxy]ethyl]piperidine-2,6-dione
• SMILES: CN(C)c1ccc(-c2ccc(-c3nc4ccc(CCCOCCN5C(=O)CCC(N6Cc7c(N)cccc7C6=O)C5=O)cc4s3)cc2)cn1
• InChI: InChI=1S/C38H38N6O4S/c1-42(2)34-16-13-27(22-40-34)25-9-11-26(12-10-25)36-41-31-14-8-24(21-33(31)49-36)5-4-19-48-20-18-43-35(45)17-15-32(38(43)47)44-23-29-28(37(44)46)6-3-7-30(29)39/h3,6-14,16,21-22,32H,4-5,15,17-20,23,39H2,1-2H3
• InChIKey: LFUPPQNNLRAJJR-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 121.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.83
LogP ≤ 5	5.80
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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(7-amino-3-oxo-1H-isoindol-2-yl)-1-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]propoxy]ethyl]piperidine-2,6-dione?

The IUPAC name of 3-(7-amino-3-oxo-1H-isoindol-2-yl)-1-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]propoxy]ethyl]piperidine-2,6-dione (CID 165021577) is 3-(7-amino-3-oxo-1H-isoindol-2-yl)-1-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]propoxy]ethyl]piperidine-2,6-dione.

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

The canonical SMILES for 3-(7-amino-3-oxo-1H-isoindol-2-yl)-1-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]propoxy]ethyl]piperidine-2,6-dione is CN(C)c1ccc(-c2ccc(-c3nc4ccc(CCCOCCN5C(=O)CCC(N6Cc7c(N)cccc7C6=O)C5=O)cc4s3)cc2)cn1.

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

The InChIKey is LFUPPQNNLRAJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N6O4S/c1-42(2)34-16-13-27(22-40-34)25-9-11-26(12-10-25)36-41-31-14-8-24(21-33(31)49-36)5-4-19-48-20-18-43-35(45)17-15-32(38(43)47)44-23-29-28(37(44)46)6-3-7-30(29)39/h3,6-14,16,21-22,32H,4-5,15,17-20,23,39H2,1-2H3.

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

3-(7-amino-3-oxo-1H-isoindol-2-yl)-1-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]propoxy]ethyl]piperidine-2,6-dione has a molecular weight of 674.83 g/mol, XLogP of 5.80, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-amino-3-oxo-1H-isoindol-2-yl)-1-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]propoxy]ethyl]piperidine-2,6-dione is sourced from PubChem (CID 165021577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).