3-[6-[5-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C36H32FN5O4S — CID 164721310

About 3-[6-[5-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[5-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 164721310) has the molecular formula C36H32FN5O4S and a molecular weight of 649.75 g/mol. Its IUPAC name is 3-[6-[5-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[5-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 164721310
• Molecular Formula: C36H32FN5O4S
• Molecular Weight: 649.75 g/mol
• Exact Mass: 649.22
• IUPAC Name: 3-[6-[5-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(OCCCCCNc4cc(-c5ccc(-c6nc7ccc(F)cc7s6)cc5)ccn4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C36H32FN5O4S/c37-26-8-11-29-31(20-26)47-35(40-29)23-6-4-22(5-7-23)24-14-16-39-32(19-24)38-15-2-1-3-17-46-27-9-10-28-25(18-27)21-42(36(28)45)30-12-13-33(43)41-34(30)44/h4-11,14,16,18-20,30H,1-3,12-13,15,17,21H2,(H,38,39)(H,41,43,44)
• InChIKey: APIPTUUETGHRLW-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.75
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[5-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[5-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 164721310) is 3-[6-[5-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[5-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OCCCCCNc4cc(-c5ccc(-c6nc7ccc(F)cc7s6)cc5)ccn4)ccc3C2=O)C(=O)N1.

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

The InChIKey is APIPTUUETGHRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32FN5O4S/c37-26-8-11-29-31(20-26)47-35(40-29)23-6-4-22(5-7-23)24-14-16-39-32(19-24)38-15-2-1-3-17-46-27-9-10-28-25(18-27)21-42(36(28)45)30-12-13-33(43)41-34(30)44/h4-11,14,16,18-20,30H,1-3,12-13,15,17,21H2,(H,38,39)(H,41,43,44).

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

3-[6-[5-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 649.75 g/mol, XLogP of 6.59, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[5-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 164721310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).