2-[[(3S,3aS,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)

C19H27F6N3O6S — CID 155854445

About 2-[[(3S,3aS,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)

2-[[(3S,3aS,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155854445) has the molecular formula C19H27F6N3O6S and a molecular weight of 539.50 g/mol. Its IUPAC name is 2-[[(3S,3aS,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[[(3S,3aS,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155854445
• Molecular Formula: C19H27F6N3O6S
• Molecular Weight: 539.50 g/mol
• Exact Mass: 539.15
• IUPAC Name: 2-[[(3S,3aS,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)CCO[C@H]1CN(Cc2nccs2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H25N3O2S.2C2HF3O2/c1-17(2)6-8-19-13-10-18(11-14-16-5-9-21-14)12-4-3-7-20-15(12)13;2*3-2(4,5)1(6)7/h5,9,12-13,15H,3-4,6-8,10-11H2,1-2H3;2*(H,6,7)/t12-,13+,15+;;/m1../s1
• InChIKey: KSSPLPVMCIOGCO-BZPRHTEGSA-N
• XLogP: 2.72
• TPSA: 112.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.50
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,3aS,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[[(3S,3aS,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) (CID 155854445) is 2-[[(3S,3aS,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[[(3S,3aS,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[[(3S,3aS,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) is CN(C)CCO[C@H]1CN(Cc2nccs2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[(3S,3aS,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KSSPLPVMCIOGCO-BZPRHTEGSA-N. The full InChI is InChI=1S/C15H25N3O2S.2C2HF3O2/c1-17(2)6-8-19-13-10-18(11-14-16-5-9-21-14)12-4-3-7-20-15(12)13;2*3-2(4,5)1(6)7/h5,9,12-13,15H,3-4,6-8,10-11H2,1-2H3;2*(H,6,7)/t12-,13+,15+;;/m1../s1.

What are the key properties of 2-[[(3S,3aS,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?

2-[[(3S,3aS,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 539.50 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,3aS,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155854445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).