(2R,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;bis(2,2,2-trifluoroacetic acid)

C18H23F6N3O6S — CID 155827954

About (2R,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;bis(2,2,2-trifluoroacetic acid)

(2R,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;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827954) has the molecular formula C18H23F6N3O6S and a molecular weight of 523.45 g/mol. Its IUPAC name is (2R,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;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2R,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;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155827954
• Molecular Formula: C18H23F6N3O6S
• Molecular Weight: 523.45 g/mol
• Exact Mass: 523.12
• IUPAC Name: (2R,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;bis(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.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H21N3O2S.2C2HF3O2/c1-9-16-11(8-20-9)6-17-4-3-10-5-12(14(18)15-2)19-13(10)7-17;2*3-2(4,5)1(6)7/h8,10,12-13H,3-7H2,1-2H3,(H,15,18);2*(H,6,7)/t10-,12+,13+;;/m0../s1
• InChIKey: YDWACTPAKBLBGA-DJDMZLQTSA-N
• XLogP: 2.44
• TPSA: 129.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.45
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,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;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2R,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;bis(2,2,2-trifluoroacetic acid) (CID 155827954) is (2R,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;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2R,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;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2R,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;bis(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.O=C(O)C(F)(F)F.

What is the InChIKey of (2R,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;bis(2,2,2-trifluoroacetic acid)?

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

What are the key properties of (2R,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;bis(2,2,2-trifluoroacetic acid)?

(2R,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;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 523.45 g/mol, XLogP of 2.44, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,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;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).