(2S,3aS,7aS)-N-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C16H22F3N3O4S — CID 155827385

About (2S,3aS,7aS)-N-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S,3aS,7aS)-N-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155827385) has the molecular formula C16H22F3N3O4S and a molecular weight of 409.43 g/mol. Its IUPAC name is (2S,3aS,7aS)-N-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S,3aS,7aS)-N-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155827385
• Molecular Formula: C16H22F3N3O4S
• Molecular Weight: 409.43 g/mol
• Exact Mass: 409.13
• IUPAC Name: (2S,3aS,7aS)-N-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CNC(=O)[C@@H]1C[C@@H]2CCN(Cc3csc(C)n3)C[C@H]2O1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H21N3O2S.C2HF3O2/c1-9-16-11(8-20-9)6-17-4-3-10-5-12(14(18)15-2)19-13(10)7-17;3-2(4,5)1(6)7/h8,10,12-13H,3-7H2,1-2H3,(H,15,18);(H,6,7)/t10-,12-,13+;/m0./s1
• InChIKey: HDSWQEDKRBTDOE-MXDHMJAMSA-N
• XLogP: 1.81
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• 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	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-N-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S,3aS,7aS)-N-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155827385) is (2S,3aS,7aS)-N-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S,3aS,7aS)-N-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S,3aS,7aS)-N-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is CNC(=O)[C@@H]1C[C@@H]2CCN(Cc3csc(C)n3)C[C@H]2O1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S,3aS,7aS)-N-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is HDSWQEDKRBTDOE-MXDHMJAMSA-N. The full InChI is InChI=1S/C14H21N3O2S.C2HF3O2/c1-9-16-11(8-20-9)6-17-4-3-10-5-12(14(18)15-2)19-13(10)7-17;3-2(4,5)1(6)7/h8,10,12-13H,3-7H2,1-2H3,(H,15,18);(H,6,7)/t10-,12-,13+;/m0./s1.

What are the key properties of (2S,3aS,7aS)-N-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?

(2S,3aS,7aS)-N-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 409.43 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3aS,7aS)-N-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).