(3S,3aR,7aS)-3-morpholin-4-yl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

C19H25F6N3O6S — CID 155860993

About (3S,3aR,7aS)-3-morpholin-4-yl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3S,3aR,7aS)-3-morpholin-4-yl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155860993) has the molecular formula C19H25F6N3O6S and a molecular weight of 537.48 g/mol. Its IUPAC name is (3S,3aR,7aS)-3-morpholin-4-yl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3S,3aR,7aS)-3-morpholin-4-yl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155860993
• Molecular Formula: C19H25F6N3O6S
• Molecular Weight: 537.48 g/mol
• Exact Mass: 537.14
• IUPAC Name: (3S,3aR,7aS)-3-morpholin-4-yl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2C[C@H](N3CCOCC3)[C@@H]3OCCC[C@@H]32)n1
• InChI: InChI=1S/C15H23N3O2S.2C2HF3O2/c1-2-12-15(20-6-1)13(17-4-7-19-8-5-17)10-18(12)11-14-16-3-9-21-14;2*3-2(4,5)1(6)7/h3,9,12-13,15H,1-2,4-8,10-11H2;2*(H,6,7)/t12-,13-,15+;;/m0../s1
• InChIKey: VNOORKFZUVGYNU-PYALODDPSA-N
• XLogP: 2.47
• TPSA: 112.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.48
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aS)-3-morpholin-4-yl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3S,3aR,7aS)-3-morpholin-4-yl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155860993) is (3S,3aR,7aS)-3-morpholin-4-yl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3S,3aR,7aS)-3-morpholin-4-yl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3S,3aR,7aS)-3-morpholin-4-yl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2C[C@H](N3CCOCC3)[C@@H]3OCCC[C@@H]32)n1.

What is the InChIKey of (3S,3aR,7aS)-3-morpholin-4-yl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VNOORKFZUVGYNU-PYALODDPSA-N. The full InChI is InChI=1S/C15H23N3O2S.2C2HF3O2/c1-2-12-15(20-6-1)13(17-4-7-19-8-5-17)10-18(12)11-14-16-3-9-21-14;2*3-2(4,5)1(6)7/h3,9,12-13,15H,1-2,4-8,10-11H2;2*(H,6,7)/t12-,13-,15+;;/m0../s1.

What are the key properties of (3S,3aR,7aS)-3-morpholin-4-yl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

(3S,3aR,7aS)-3-morpholin-4-yl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 537.48 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,7aS)-3-morpholin-4-yl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155860993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).