5-(diethylamino)-1-[2-(3-pyrrolidin-1-ylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one

C28H34N4OS — CID 167554280

About 5-(diethylamino)-1-[2-(3-pyrrolidin-1-ylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one

5-(diethylamino)-1-[2-(3-pyrrolidin-1-ylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one (PubChem CID 167554280) has the molecular formula C28H34N4OS and a molecular weight of 474.67 g/mol. Its IUPAC name is 5-(diethylamino)-1-[2-(3-pyrrolidin-1-ylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one.

Molecular Properties

• Compound Name: 5-(diethylamino)-1-[2-(3-pyrrolidin-1-ylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
• PubChem CID: 167554280
• Molecular Formula: C28H34N4OS
• Molecular Weight: 474.67 g/mol
• Exact Mass: 474.25
• IUPAC Name: 5-(diethylamino)-1-[2-(3-pyrrolidin-1-ylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
• SMILES: CCN(CC)CCCCC(=O)c1ccc2c(c1)sc1nc(-c3cccc(N4CCCC4)c3)cn12
• InChI: InChI=1S/C28H34N4OS/c1-3-30(4-2)15-6-5-12-26(33)22-13-14-25-27(19-22)34-28-29-24(20-32(25)28)21-10-9-11-23(18-21)31-16-7-8-17-31/h9-11,13-14,18-20H,3-8,12,15-17H2,1-2H3
• InChIKey: CUPSBMCPSIRFMH-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 40.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.67
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
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 5-(diethylamino)-1-[2-(3-pyrrolidin-1-ylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one?

The IUPAC name of 5-(diethylamino)-1-[2-(3-pyrrolidin-1-ylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one (CID 167554280) is 5-(diethylamino)-1-[2-(3-pyrrolidin-1-ylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one.

What is the SMILES notation for 5-(diethylamino)-1-[2-(3-pyrrolidin-1-ylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one?

The canonical SMILES for 5-(diethylamino)-1-[2-(3-pyrrolidin-1-ylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one is CCN(CC)CCCCC(=O)c1ccc2c(c1)sc1nc(-c3cccc(N4CCCC4)c3)cn12.

What is the InChIKey of 5-(diethylamino)-1-[2-(3-pyrrolidin-1-ylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one?

The InChIKey is CUPSBMCPSIRFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4OS/c1-3-30(4-2)15-6-5-12-26(33)22-13-14-25-27(19-22)34-28-29-24(20-32(25)28)21-10-9-11-23(18-21)31-16-7-8-17-31/h9-11,13-14,18-20H,3-8,12,15-17H2,1-2H3.

What are the key properties of 5-(diethylamino)-1-[2-(3-pyrrolidin-1-ylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one?

5-(diethylamino)-1-[2-(3-pyrrolidin-1-ylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one has a molecular weight of 474.67 g/mol, XLogP of 6.51, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(diethylamino)-1-[2-(3-pyrrolidin-1-ylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one is sourced from PubChem (CID 167554280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).