1-[2-(6-fluoro-2,3-dihydro-1H-isoindol-5-yl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one

C27H28F2N4OS — CID 167547439

About 1-[2-(6-fluoro-2,3-dihydro-1H-isoindol-5-yl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one

1-[2-(6-fluoro-2,3-dihydro-1H-isoindol-5-yl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one (PubChem CID 167547439) has the molecular formula C27H28F2N4OS and a molecular weight of 494.61 g/mol. Its IUPAC name is 1-[2-(6-fluoro-2,3-dihydro-1H-isoindol-5-yl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one.

Molecular Properties

• Compound Name: 1-[2-(6-fluoro-2,3-dihydro-1H-isoindol-5-yl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one
• PubChem CID: 167547439
• Molecular Formula: C27H28F2N4OS
• Molecular Weight: 494.61 g/mol
• Exact Mass: 494.20
• IUPAC Name: 1-[2-(6-fluoro-2,3-dihydro-1H-isoindol-5-yl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one
• SMILES: O=C(CCCCN1CCC(F)CC1)c1ccc2c(c1)sc1nc(-c3cc4c(cc3F)CNC4)cn12
• InChI: InChI=1S/C27H28F2N4OS/c28-20-6-9-32(10-7-20)8-2-1-3-25(34)17-4-5-24-26(13-17)35-27-31-23(16-33(24)27)21-11-18-14-30-15-19(18)12-22(21)29/h4-5,11-13,16,20,30H,1-3,6-10,14-15H2
• InChIKey: BYWYDMMEPGAWIL-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 49.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.61
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-fluoro-2,3-dihydro-1H-isoindol-5-yl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one?

The IUPAC name of 1-[2-(6-fluoro-2,3-dihydro-1H-isoindol-5-yl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one (CID 167547439) is 1-[2-(6-fluoro-2,3-dihydro-1H-isoindol-5-yl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one.

What is the SMILES notation for 1-[2-(6-fluoro-2,3-dihydro-1H-isoindol-5-yl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one?

The canonical SMILES for 1-[2-(6-fluoro-2,3-dihydro-1H-isoindol-5-yl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one is O=C(CCCCN1CCC(F)CC1)c1ccc2c(c1)sc1nc(-c3cc4c(cc3F)CNC4)cn12.

What is the InChIKey of 1-[2-(6-fluoro-2,3-dihydro-1H-isoindol-5-yl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one?

The InChIKey is BYWYDMMEPGAWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4OS/c28-20-6-9-32(10-7-20)8-2-1-3-25(34)17-4-5-24-26(13-17)35-27-31-23(16-33(24)27)21-11-18-14-30-15-19(18)12-22(21)29/h4-5,11-13,16,20,30H,1-3,6-10,14-15H2.

What are the key properties of 1-[2-(6-fluoro-2,3-dihydro-1H-isoindol-5-yl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one?

1-[2-(6-fluoro-2,3-dihydro-1H-isoindol-5-yl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one has a molecular weight of 494.61 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(6-fluoro-2,3-dihydro-1H-isoindol-5-yl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one is sourced from PubChem (CID 167547439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).