2-[(7-ethyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)

C28H30F9N5O6S — CID 155825736

About 2-[(7-ethyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)

2-[(7-ethyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155825736) has the molecular formula C28H30F9N5O6S and a molecular weight of 735.63 g/mol. Its IUPAC name is 2-[(7-ethyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(7-ethyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155825736
• Molecular Formula: C28H30F9N5O6S
• Molecular Weight: 735.63 g/mol
• Exact Mass: 735.18
• IUPAC Name: 2-[(7-ethyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
• SMILES: CCN1CCn2c(-c3ccccc3)cnc2C12CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H27N5S.3C2HF3O2/c1-2-26-13-14-27-19(18-6-4-3-5-7-18)16-24-21(27)22(26)8-11-25(12-9-22)17-20-23-10-15-28-20;3*3-2(4,5)1(6)7/h3-7,10,15-16H,2,8-9,11-14,17H2,1H3;3*(H,6,7)
• InChIKey: AJSRRNWBDBXOAZ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 149.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.63
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(7-ethyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(7-ethyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) (CID 155825736) is 2-[(7-ethyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[(7-ethyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(7-ethyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) is CCN1CCn2c(-c3ccccc3)cnc2C12CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(7-ethyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is AJSRRNWBDBXOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5S.3C2HF3O2/c1-2-26-13-14-27-19(18-6-4-3-5-7-18)16-24-21(27)22(26)8-11-25(12-9-22)17-20-23-10-15-28-20;3*3-2(4,5)1(6)7/h3-7,10,15-16H,2,8-9,11-14,17H2,1H3;3*(H,6,7).

What are the key properties of 2-[(7-ethyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?

2-[(7-ethyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 735.63 g/mol, XLogP of 5.73, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-ethyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).