2-[(4aR,7aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)

C18H26F6N4O5S — CID 171696416

About 2-[(4aR,7aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)

2-[(4aR,7aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171696416) has the molecular formula C18H26F6N4O5S and a molecular weight of 524.48 g/mol. Its IUPAC name is 2-[(4aR,7aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(4aR,7aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171696416
• Molecular Formula: C18H26F6N4O5S
• Molecular Weight: 524.48 g/mol
• Exact Mass: 524.15
• IUPAC Name: 2-[(4aR,7aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)CCN1CCO[C@H]2CN(Cc3nccs3)C[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H24N4OS.2C2HF3O2/c1-16(2)4-5-18-6-7-19-13-10-17(9-12(13)18)11-14-15-3-8-20-14;2*3-2(4,5)1(6)7/h3,8,12-13H,4-7,9-11H2,1-2H3;2*(H,6,7)/t12-,13+;;/m1../s1
• InChIKey: UUCDBNKEVZRPAQ-VAALMUBNSA-N
• XLogP: 1.86
• TPSA: 106.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.48
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(4aR,7aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) (CID 171696416) is 2-[(4aR,7aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[(4aR,7aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(4aR,7aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) is CN(C)CCN1CCO[C@H]2CN(Cc3nccs3)C[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(4aR,7aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is UUCDBNKEVZRPAQ-VAALMUBNSA-N. The full InChI is InChI=1S/C14H24N4OS.2C2HF3O2/c1-16(2)4-5-18-6-7-19-13-10-17(9-12(13)18)11-14-15-3-8-20-14;2*3-2(4,5)1(6)7/h3,8,12-13H,4-7,9-11H2,1-2H3;2*(H,6,7)/t12-,13+;;/m1../s1.

What are the key properties of 2-[(4aR,7aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?

2-[(4aR,7aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 524.48 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4aR,7aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171696416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).