[(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)

C20H25F6N3O7S — CID 127023200

IUPAC[(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([C@H]1CN(Cc2nccs2)C[C@H]2OCC[C@@H]12)N1CCCCO1
InChIInChI=1S/C16H23N3O3S.2C2HF3O2/c20-16(19-5-1-2-6-22-19)13-9-18(11-15-17-4-8-23-15)10-14-12(13)3-7-21-14;2*3-2(4,5)1(6)7/h4,8,12-14H,1-3,5-7,9-11H2;2*(H,6,7)/t12-,13-,14+;;/m0../s1
InChIKeyKSXIBTREQLKZET-HTTVLNLHSA-N
MW565.49 g/mol
LogP2.80
Rot. Bonds3

About [(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)

[(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023200) has the molecular formula C20H25F6N3O7S and a molecular weight of 565.49 g/mol. Its IUPAC name is [(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID127023200
Molecular FormulaC20H25F6N3O7S
Molecular Weight565.49 g/mol
Exact Mass565.13
IUPAC Name[(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([C@H]1CN(Cc2nccs2)C[C@H]2OCC[C@@H]12)N1CCCCO1
InChIInChI=1S/C16H23N3O3S.2C2HF3O2/c20-16(19-5-1-2-6-22-19)13-9-18(11-15-17-4-8-23-15)10-14-12(13)3-7-21-14;2*3-2(4,5)1(6)7/h4,8,12-14H,1-3,5-7,9-11H2;2*(H,6,7)/t12-,13-,14+;;/m0../s1
InChIKeyKSXIBTREQLKZET-HTTVLNLHSA-N
XLogP2.80
TPSA129.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.49
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 127023200) is [(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([C@H]1CN(Cc2nccs2)C[C@H]2OCC[C@@H]12)N1CCCCO1.
What is the InChIKey of [(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KSXIBTREQLKZET-HTTVLNLHSA-N. The full InChI is InChI=1S/C16H23N3O3S.2C2HF3O2/c20-16(19-5-1-2-6-22-19)13-9-18(11-15-17-4-8-23-15)10-14-12(13)3-7-21-14;2*3-2(4,5)1(6)7/h4,8,12-14H,1-3,5-7,9-11H2;2*(H,6,7)/t12-,13-,14+;;/m0../s1.
What are the key properties of [(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
[(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 565.49 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).