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

C28H30F9N5O7S — CID 155825136

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

2-[[3-(4-methoxyphenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155825136) has the molecular formula C28H30F9N5O7S and a molecular weight of 751.62 g/mol. Its IUPAC name is 2-[[3-(4-methoxyphenyl)-7-methylspiro[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-[[3-(4-methoxyphenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155825136
• Molecular Formula: C28H30F9N5O7S
• Molecular Weight: 751.62 g/mol
• Exact Mass: 751.17
• IUPAC Name: 2-[[3-(4-methoxyphenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccc(-c2cnc3n2CCN(C)C32CCN(Cc3nccs3)CC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H27N5OS.3C2HF3O2/c1-25-12-13-27-19(17-3-5-18(28-2)6-4-17)15-24-21(27)22(25)7-10-26(11-8-22)16-20-23-9-14-29-20;3*3-2(4,5)1(6)7/h3-6,9,14-15H,7-8,10-13,16H2,1-2H3;3*(H,6,7)
• InChIKey: IERADOKWKUIHIO-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 158.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.62
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methoxyphenyl)-7-methylspiro[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-[[3-(4-methoxyphenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) (CID 155825136) is 2-[[3-(4-methoxyphenyl)-7-methylspiro[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-[[3-(4-methoxyphenyl)-7-methylspiro[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-[[3-(4-methoxyphenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) is COc1ccc(-c2cnc3n2CCN(C)C32CCN(Cc3nccs3)CC2)cc1.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-[[3-(4-methoxyphenyl)-7-methylspiro[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 IERADOKWKUIHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS.3C2HF3O2/c1-25-12-13-27-19(17-3-5-18(28-2)6-4-17)15-24-21(27)22(25)7-10-26(11-8-22)16-20-23-9-14-29-20;3*3-2(4,5)1(6)7/h3-6,9,14-15H,7-8,10-13,16H2,1-2H3;3*(H,6,7).

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

2-[[3-(4-methoxyphenyl)-7-methylspiro[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 751.62 g/mol, XLogP of 5.35, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-methoxyphenyl)-7-methylspiro[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 155825136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).