1'-[2-(dimethylamino)ethyl]-3-(1,3-thiazol-2-ylmethyl)spiro[8-oxa-3-azabicyclo[3.2.1]octane-6,3'-piperidine]-2'-one;bis(2,2,2-trifluoroacetic acid)

C22H30F6N4O6S — CID 155843480

About 1'-[2-(dimethylamino)ethyl]-3-(1,3-thiazol-2-ylmethyl)spiro[8-oxa-3-azabicyclo[3.2.1]octane-6,3'-piperidine]-2'-one;bis(2,2,2-trifluoroacetic acid)

1'-[2-(dimethylamino)ethyl]-3-(1,3-thiazol-2-ylmethyl)spiro[8-oxa-3-azabicyclo[3.2.1]octane-6,3'-piperidine]-2'-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155843480) has the molecular formula C22H30F6N4O6S and a molecular weight of 592.56 g/mol. Its IUPAC name is 1'-[2-(dimethylamino)ethyl]-3-(1,3-thiazol-2-ylmethyl)spiro[8-oxa-3-azabicyclo[3.2.1]octane-6,3'-piperidine]-2'-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1'-[2-(dimethylamino)ethyl]-3-(1,3-thiazol-2-ylmethyl)spiro[8-oxa-3-azabicyclo[3.2.1]octane-6,3'-piperidine]-2'-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155843480
• Molecular Formula: C22H30F6N4O6S
• Molecular Weight: 592.56 g/mol
• Exact Mass: 592.18
• IUPAC Name: 1'-[2-(dimethylamino)ethyl]-3-(1,3-thiazol-2-ylmethyl)spiro[8-oxa-3-azabicyclo[3.2.1]octane-6,3'-piperidine]-2'-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)CCN1CCCC2(CC3CN(Cc4nccs4)CC2O3)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H28N4O2S.2C2HF3O2/c1-20(2)7-8-22-6-3-4-18(17(22)23)10-14-11-21(12-15(18)24-14)13-16-19-5-9-25-16;2*3-2(4,5)1(6)7/h5,9,14-15H,3-4,6-8,10-13H2,1-2H3;2*(H,6,7)
• InChIKey: KAYAIKZQPSWYMN-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 123.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.56
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(dimethylamino)ethyl]-3-(1,3-thiazol-2-ylmethyl)spiro[8-oxa-3-azabicyclo[3.2.1]octane-6,3'-piperidine]-2'-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1'-[2-(dimethylamino)ethyl]-3-(1,3-thiazol-2-ylmethyl)spiro[8-oxa-3-azabicyclo[3.2.1]octane-6,3'-piperidine]-2'-one;bis(2,2,2-trifluoroacetic acid) (CID 155843480) is 1'-[2-(dimethylamino)ethyl]-3-(1,3-thiazol-2-ylmethyl)spiro[8-oxa-3-azabicyclo[3.2.1]octane-6,3'-piperidine]-2'-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1'-[2-(dimethylamino)ethyl]-3-(1,3-thiazol-2-ylmethyl)spiro[8-oxa-3-azabicyclo[3.2.1]octane-6,3'-piperidine]-2'-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1'-[2-(dimethylamino)ethyl]-3-(1,3-thiazol-2-ylmethyl)spiro[8-oxa-3-azabicyclo[3.2.1]octane-6,3'-piperidine]-2'-one;bis(2,2,2-trifluoroacetic acid) is CN(C)CCN1CCCC2(CC3CN(Cc4nccs4)CC2O3)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1'-[2-(dimethylamino)ethyl]-3-(1,3-thiazol-2-ylmethyl)spiro[8-oxa-3-azabicyclo[3.2.1]octane-6,3'-piperidine]-2'-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KAYAIKZQPSWYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2S.2C2HF3O2/c1-20(2)7-8-22-6-3-4-18(17(22)23)10-14-11-21(12-15(18)24-14)13-16-19-5-9-25-16;2*3-2(4,5)1(6)7/h5,9,14-15H,3-4,6-8,10-13H2,1-2H3;2*(H,6,7).

What are the key properties of 1'-[2-(dimethylamino)ethyl]-3-(1,3-thiazol-2-ylmethyl)spiro[8-oxa-3-azabicyclo[3.2.1]octane-6,3'-piperidine]-2'-one;bis(2,2,2-trifluoroacetic acid)?

1'-[2-(dimethylamino)ethyl]-3-(1,3-thiazol-2-ylmethyl)spiro[8-oxa-3-azabicyclo[3.2.1]octane-6,3'-piperidine]-2'-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 592.56 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[2-(dimethylamino)ethyl]-3-(1,3-thiazol-2-ylmethyl)spiro[8-oxa-3-azabicyclo[3.2.1]octane-6,3'-piperidine]-2'-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155843480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).