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;tris(2,2,2-trifluoroacetic acid)

C20H27F9N4O7S — CID 155847739

IUPAC2-[(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;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN1CCO[C@H]2CN(Cc3nccs3)C[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4OS.3C2HF3O2/c1-16(2)4-5-18-6-7-19-13-10-17(9-12(13)18)11-14-15-3-8-20-14;3*3-2(4,5)1(6)7/h3,8,12-13H,4-7,9-11H2,1-2H3;3*(H,6,7)/t12-,13+;;;/m1.../s1
InChIKeyGKOIUCUAAMFRDU-JIKQGSGNSA-N
MW638.51 g/mol
LogP2.49
Rot. Bonds5

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;tris(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;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155847739) has the molecular formula C20H27F9N4O7S and a molecular weight of 638.51 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;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(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;tris(2,2,2-trifluoroacetic acid)
PubChem CID155847739
Molecular FormulaC20H27F9N4O7S
Molecular Weight638.51 g/mol
Exact Mass638.15
IUPAC Name2-[(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;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN1CCO[C@H]2CN(Cc3nccs3)C[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4OS.3C2HF3O2/c1-16(2)4-5-18-6-7-19-13-10-17(9-12(13)18)11-14-15-3-8-20-14;3*3-2(4,5)1(6)7/h3,8,12-13H,4-7,9-11H2,1-2H3;3*(H,6,7)/t12-,13+;;;/m1.../s1
InChIKeyGKOIUCUAAMFRDU-JIKQGSGNSA-N
XLogP2.49
TPSA143.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.51
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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;tris(2,2,2-trifluoroacetic acid) with MolForge

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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;tris(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;tris(2,2,2-trifluoroacetic acid) (CID 155847739) 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;tris(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;tris(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;tris(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.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;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is GKOIUCUAAMFRDU-JIKQGSGNSA-N. The full InChI is InChI=1S/C14H24N4OS.3C2HF3O2/c1-16(2)4-5-18-6-7-19-13-10-17(9-12(13)18)11-14-15-3-8-20-14;3*3-2(4,5)1(6)7/h3,8,12-13H,4-7,9-11H2,1-2H3;3*(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;tris(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;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 638.51 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 9 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;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155847739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).