(3aR,5R,7aR)-N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid

C16H22F3N3O4S — CID 155845773

About (3aR,5R,7aR)-N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid

(3aR,5R,7aR)-N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155845773) has the molecular formula C16H22F3N3O4S and a molecular weight of 409.43 g/mol. Its IUPAC name is (3aR,5R,7aR)-N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3aR,5R,7aR)-N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155845773
• Molecular Formula: C16H22F3N3O4S
• Molecular Weight: 409.43 g/mol
• Exact Mass: 409.13
• IUPAC Name: (3aR,5R,7aR)-N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C)C(=O)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2nccs2)O1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H21N3O2S.C2HF3O2/c1-16(2)14(18)12-4-3-10-11(19-12)5-7-17(10)9-13-15-6-8-20-13;3-2(4,5)1(6)7/h6,8,10-12H,3-5,7,9H2,1-2H3;(H,6,7)/t10-,11-,12-;/m1./s1
• InChIKey: HECYGPKNXHNHFK-AUYLJXNTSA-N
• XLogP: 1.99
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.43
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3aR,5R,7aR)-N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155845773) is (3aR,5R,7aR)-N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (3aR,5R,7aR)-N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2nccs2)O1.O=C(O)C(F)(F)F.

What is the InChIKey of (3aR,5R,7aR)-N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is HECYGPKNXHNHFK-AUYLJXNTSA-N. The full InChI is InChI=1S/C14H21N3O2S.C2HF3O2/c1-16(2)14(18)12-4-3-10-11(19-12)5-7-17(10)9-13-15-6-8-20-13;3-2(4,5)1(6)7/h6,8,10-12H,3-5,7,9H2,1-2H3;(H,6,7)/t10-,11-,12-;/m1./s1.

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

(3aR,5R,7aR)-N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 409.43 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5R,7aR)-N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).