3-(7-amino-3-oxo-4,5-dihydro-1H-isoindol-2-yl)-1-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]ethoxy]ethyl]piperidine-2,6-dione

C37H39N7O4S — CID 166127032

About 3-(7-amino-3-oxo-4,5-dihydro-1H-isoindol-2-yl)-1-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]ethoxy]ethyl]piperidine-2,6-dione

3-(7-amino-3-oxo-4,5-dihydro-1H-isoindol-2-yl)-1-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]ethoxy]ethyl]piperidine-2,6-dione (PubChem CID 166127032) has the molecular formula C37H39N7O4S and a molecular weight of 677.83 g/mol. Its IUPAC name is 3-(7-amino-3-oxo-4,5-dihydro-1H-isoindol-2-yl)-1-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]ethoxy]ethyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-(7-amino-3-oxo-4,5-dihydro-1H-isoindol-2-yl)-1-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]ethoxy]ethyl]piperidine-2,6-dione
• PubChem CID: 166127032
• Molecular Formula: C37H39N7O4S
• Molecular Weight: 677.83 g/mol
• Exact Mass: 677.28
• IUPAC Name: 3-(7-amino-3-oxo-4,5-dihydro-1H-isoindol-2-yl)-1-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]ethoxy]ethyl]piperidine-2,6-dione
• SMILES: CN(C)c1ccc(-c2ccc(-c3nc4ccc(NCCOCCN5C(=O)CCC(N6CC7=C(CCC=C7N)C6=O)C5=O)cc4s3)cc2)cn1
• InChI: InChI=1S/C37H39N7O4S/c1-42(2)33-14-10-25(21-40-33)23-6-8-24(9-7-23)35-41-30-12-11-26(20-32(30)49-35)39-16-18-48-19-17-43-34(45)15-13-31(37(43)47)44-22-28-27(36(44)46)4-3-5-29(28)38/h5-12,14,20-21,31,39H,3-4,13,15-19,22,38H2,1-2H3
• InChIKey: YOTUYRPJAINSCA-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 133.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.83
LogP ≤ 5	4.81
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-(7-amino-3-oxo-4,5-dihydro-1H-isoindol-2-yl)-1-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]ethoxy]ethyl]piperidine-2,6-dione?

The IUPAC name of 3-(7-amino-3-oxo-4,5-dihydro-1H-isoindol-2-yl)-1-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]ethoxy]ethyl]piperidine-2,6-dione (CID 166127032) is 3-(7-amino-3-oxo-4,5-dihydro-1H-isoindol-2-yl)-1-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]ethoxy]ethyl]piperidine-2,6-dione.

What is the SMILES notation for 3-(7-amino-3-oxo-4,5-dihydro-1H-isoindol-2-yl)-1-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]ethoxy]ethyl]piperidine-2,6-dione?

The canonical SMILES for 3-(7-amino-3-oxo-4,5-dihydro-1H-isoindol-2-yl)-1-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]ethoxy]ethyl]piperidine-2,6-dione is CN(C)c1ccc(-c2ccc(-c3nc4ccc(NCCOCCN5C(=O)CCC(N6CC7=C(CCC=C7N)C6=O)C5=O)cc4s3)cc2)cn1.

What is the InChIKey of 3-(7-amino-3-oxo-4,5-dihydro-1H-isoindol-2-yl)-1-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]ethoxy]ethyl]piperidine-2,6-dione?

The InChIKey is YOTUYRPJAINSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N7O4S/c1-42(2)33-14-10-25(21-40-33)23-6-8-24(9-7-23)35-41-30-12-11-26(20-32(30)49-35)39-16-18-48-19-17-43-34(45)15-13-31(37(43)47)44-22-28-27(36(44)46)4-3-5-29(28)38/h5-12,14,20-21,31,39H,3-4,13,15-19,22,38H2,1-2H3.

What are the key properties of 3-(7-amino-3-oxo-4,5-dihydro-1H-isoindol-2-yl)-1-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]ethoxy]ethyl]piperidine-2,6-dione?

3-(7-amino-3-oxo-4,5-dihydro-1H-isoindol-2-yl)-1-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]ethoxy]ethyl]piperidine-2,6-dione has a molecular weight of 677.83 g/mol, XLogP of 4.81, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-amino-3-oxo-4,5-dihydro-1H-isoindol-2-yl)-1-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]ethoxy]ethyl]piperidine-2,6-dione is sourced from PubChem (CID 166127032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).