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

C21H27F6N5O4S — CID 171695501

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

2-[(7-ethyl-3-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171695501) has the molecular formula C21H27F6N5O4S and a molecular weight of 559.53 g/mol. Its IUPAC name is 2-[(7-ethyl-3-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(7-ethyl-3-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171695501
• Molecular Formula: C21H27F6N5O4S
• Molecular Weight: 559.53 g/mol
• Exact Mass: 559.17
• IUPAC Name: 2-[(7-ethyl-3-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCN1CCn2c(C)cnc2C12CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H25N5S.2C2HF3O2/c1-3-21-9-10-22-14(2)12-19-16(22)17(21)4-7-20(8-5-17)13-15-18-6-11-23-15;2*3-2(4,5)1(6)7/h6,11-12H,3-5,7-10,13H2,1-2H3;2*(H,6,7)
• InChIKey: WPKMJLPXOJLFEA-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 111.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.53
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(7-ethyl-3-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 171695501) is 2-[(7-ethyl-3-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

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

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

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

The InChIKey is WPKMJLPXOJLFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5S.2C2HF3O2/c1-3-21-9-10-22-14(2)12-19-16(22)17(21)4-7-20(8-5-17)13-15-18-6-11-23-15;2*3-2(4,5)1(6)7/h6,11-12H,3-5,7-10,13H2,1-2H3;2*(H,6,7).

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

2-[(7-ethyl-3-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 559.53 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-ethyl-3-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171695501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).