5-(diethylamino)-1-[2-[4-[(1R)-2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one

C27H31F3N4OS — CID 167676080

About 5-(diethylamino)-1-[2-[4-[(1R)-2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one

5-(diethylamino)-1-[2-[4-[(1R)-2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one (PubChem CID 167676080) has the molecular formula C27H31F3N4OS and a molecular weight of 516.63 g/mol. Its IUPAC name is 5-(diethylamino)-1-[2-[4-[(1R)-2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one.

Molecular Properties

• Compound Name: 5-(diethylamino)-1-[2-[4-[(1R)-2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
• PubChem CID: 167676080
• Molecular Formula: C27H31F3N4OS
• Molecular Weight: 516.63 g/mol
• Exact Mass: 516.22
• IUPAC Name: 5-(diethylamino)-1-[2-[4-[(1R)-2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
• SMILES: CCN(CC)CCCCC(=O)c1ccc2c(c1)sc1nc(-c3ccc([C@@H](NC)C(F)(F)F)cc3)cn12
• InChI: InChI=1S/C27H31F3N4OS/c1-4-33(5-2)15-7-6-8-23(35)20-13-14-22-24(16-20)36-26-32-21(17-34(22)26)18-9-11-19(12-10-18)25(31-3)27(28,29)30/h9-14,16-17,25,31H,4-8,15H2,1-3H3/t25-/m1/s1
• InChIKey: UVFCHRQVNRXUDG-RUZDIDTESA-N
• XLogP: 6.73
• TPSA: 49.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.63
LogP ≤ 5	6.73
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 5-(diethylamino)-1-[2-[4-[(1R)-2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one?

The IUPAC name of 5-(diethylamino)-1-[2-[4-[(1R)-2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one (CID 167676080) is 5-(diethylamino)-1-[2-[4-[(1R)-2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one.

What is the SMILES notation for 5-(diethylamino)-1-[2-[4-[(1R)-2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one?

The canonical SMILES for 5-(diethylamino)-1-[2-[4-[(1R)-2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one is CCN(CC)CCCCC(=O)c1ccc2c(c1)sc1nc(-c3ccc([C@@H](NC)C(F)(F)F)cc3)cn12.

What is the InChIKey of 5-(diethylamino)-1-[2-[4-[(1R)-2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one?

The InChIKey is UVFCHRQVNRXUDG-RUZDIDTESA-N. The full InChI is InChI=1S/C27H31F3N4OS/c1-4-33(5-2)15-7-6-8-23(35)20-13-14-22-24(16-20)36-26-32-21(17-34(22)26)18-9-11-19(12-10-18)25(31-3)27(28,29)30/h9-14,16-17,25,31H,4-8,15H2,1-3H3/t25-/m1/s1.

What are the key properties of 5-(diethylamino)-1-[2-[4-[(1R)-2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one?

5-(diethylamino)-1-[2-[4-[(1R)-2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one has a molecular weight of 516.63 g/mol, XLogP of 6.73, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(diethylamino)-1-[2-[4-[(1R)-2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one is sourced from PubChem (CID 167676080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).