(3R,3aS,7aR)-N,N-diethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid)

C19H27F6N3O5S — CID 155868652

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

(3R,3aS,7aR)-N,N-diethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155868652) has the molecular formula C19H27F6N3O5S and a molecular weight of 523.50 g/mol. Its IUPAC name is (3R,3aS,7aR)-N,N-diethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3R,3aS,7aR)-N,N-diethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155868652
• Molecular Formula: C19H27F6N3O5S
• Molecular Weight: 523.50 g/mol
• Exact Mass: 523.16
• IUPAC Name: (3R,3aS,7aR)-N,N-diethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCN(CC)[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/C15H25N3OS.2C2HF3O2/c1-3-17(4-2)13-10-18(11-14-16-7-9-20-14)12-6-5-8-19-15(12)13;2*3-2(4,5)1(6)7/h7,9,12-13,15H,3-6,8,10-11H2,1-2H3;2*(H,6,7)/t12-,13-,15+;;/m1../s1
• InChIKey: NKALEVHHFUOKAJ-NGXACBHDSA-N
• XLogP: 3.48
• TPSA: 103.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.50
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3R,3aS,7aR)-N,N-diethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 155868652) is (3R,3aS,7aR)-N,N-diethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for (3R,3aS,7aR)-N,N-diethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid) is CCN(CC)[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 (3R,3aS,7aR)-N,N-diethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NKALEVHHFUOKAJ-NGXACBHDSA-N. The full InChI is InChI=1S/C15H25N3OS.2C2HF3O2/c1-3-17(4-2)13-10-18(11-14-16-7-9-20-14)12-6-5-8-19-15(12)13;2*3-2(4,5)1(6)7/h7,9,12-13,15H,3-6,8,10-11H2,1-2H3;2*(H,6,7)/t12-,13-,15+;;/m1../s1.

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

(3R,3aS,7aR)-N,N-diethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 523.50 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aS,7aR)-N,N-diethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155868652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).