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

C19H23F6N3O6S — CID 155845272

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

(3aS,4S,7aS)-N-cyclopropyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155845272) has the molecular formula C19H23F6N3O6S and a molecular weight of 535.46 g/mol. Its IUPAC name is (3aS,4S,7aS)-N-cyclopropyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aS,4S,7aS)-N-cyclopropyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155845272
• Molecular Formula: C19H23F6N3O6S
• Molecular Weight: 535.46 g/mol
• Exact Mass: 535.12
• IUPAC Name: (3aS,4S,7aS)-N-cyclopropyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(NC1CC1)[C@@H]1CN(Cc2nccs2)C[C@H]2OCC[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H21N3O2S.2C2HF3O2/c19-15(17-10-1-2-10)12-7-18(9-14-16-4-6-21-14)8-13-11(12)3-5-20-13;2*3-2(4,5)1(6)7/h4,6,10-13H,1-3,5,7-9H2,(H,17,19);2*(H,6,7)/t11-,12+,13+;;/m0../s1
• InChIKey: VBZAZSAOFPGWTP-QDDWCWDGSA-N
• XLogP: 2.53
• TPSA: 129.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.46
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3aS,4S,7aS)-N-cyclopropyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155845272) is (3aS,4S,7aS)-N-cyclopropyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for (3aS,4S,7aS)-N-cyclopropyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(NC1CC1)[C@@H]1CN(Cc2nccs2)C[C@H]2OCC[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is VBZAZSAOFPGWTP-QDDWCWDGSA-N. The full InChI is InChI=1S/C15H21N3O2S.2C2HF3O2/c19-15(17-10-1-2-10)12-7-18(9-14-16-4-6-21-14)8-13-11(12)3-5-20-13;2*3-2(4,5)1(6)7/h4,6,10-13H,1-3,5,7-9H2,(H,17,19);2*(H,6,7)/t11-,12+,13+;;/m0../s1.

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

(3aS,4S,7aS)-N-cyclopropyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 535.46 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,7aS)-N-cyclopropyl-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155845272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).