[(3aR,6S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid

C19H26F3N3O5S — CID 155827431

IUPAC[(3aR,6S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2C[C@@H](C(=O)N3CCCCO3)C[C@H]3OCC[C@H]32)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O3S.C2HF3O2/c1-12-18-14(11-24-12)10-19-9-13(8-16-15(19)4-7-22-16)17(21)20-5-2-3-6-23-20;3-2(4,5)1(6)7/h11,13,15-16H,2-10H2,1H3;(H,6,7)/t13-,15+,16+;/m0./s1
InChIKeyJQQUMCSWRWUQTK-QALYCTJVSA-N
MW465.49 g/mol
LogP2.62
Rot. Bonds3

About [(3aR,6S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid

[(3aR,6S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155827431) has the molecular formula C19H26F3N3O5S and a molecular weight of 465.49 g/mol. Its IUPAC name is [(3aR,6S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,6S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155827431
Molecular FormulaC19H26F3N3O5S
Molecular Weight465.49 g/mol
Exact Mass465.15
IUPAC Name[(3aR,6S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2C[C@@H](C(=O)N3CCCCO3)C[C@H]3OCC[C@H]32)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O3S.C2HF3O2/c1-12-18-14(11-24-12)10-19-9-13(8-16-15(19)4-7-22-16)17(21)20-5-2-3-6-23-20;3-2(4,5)1(6)7/h11,13,15-16H,2-10H2,1H3;(H,6,7)/t13-,15+,16+;/m0./s1
InChIKeyJQQUMCSWRWUQTK-QALYCTJVSA-N
XLogP2.62
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3aR,6S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,6S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155827431) is [(3aR,6S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,6S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,6S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid is Cc1nc(CN2C[C@@H](C(=O)N3CCCCO3)C[C@H]3OCC[C@H]32)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aR,6S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is JQQUMCSWRWUQTK-QALYCTJVSA-N. The full InChI is InChI=1S/C17H25N3O3S.C2HF3O2/c1-12-18-14(11-24-12)10-19-9-13(8-16-15(19)4-7-22-16)17(21)20-5-2-3-6-23-20;3-2(4,5)1(6)7/h11,13,15-16H,2-10H2,1H3;(H,6,7)/t13-,15+,16+;/m0./s1.
What are the key properties of [(3aR,6S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(3aR,6S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 465.49 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).