[(2S,3aS,6aS)-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid

C17H22F3N3O5S — CID 127022070

IUPAC[(2S,3aS,6aS)-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@@H]1C[C@H]2[C@H](CCN2Cc2nccs2)O1)N1CCOCC1
InChIInChI=1S/C15H21N3O3S.C2HF3O2/c19-15(17-4-6-20-7-5-17)13-9-11-12(21-13)1-3-18(11)10-14-16-2-8-22-14;3-2(4,5)1(6)7/h2,8,11-13H,1,3-7,9-10H2;(H,6,7)/t11-,12-,13-;/m0./s1
InChIKeyOFYLCAVACFTQMC-QKWXXBCPSA-N
MW437.44 g/mol
LogP1.37
Rot. Bonds3

About [(2S,3aS,6aS)-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid

[(2S,3aS,6aS)-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 127022070) has the molecular formula C17H22F3N3O5S and a molecular weight of 437.44 g/mol. Its IUPAC name is [(2S,3aS,6aS)-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S,3aS,6aS)-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID127022070
Molecular FormulaC17H22F3N3O5S
Molecular Weight437.44 g/mol
Exact Mass437.12
IUPAC Name[(2S,3aS,6aS)-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@@H]1C[C@H]2[C@H](CCN2Cc2nccs2)O1)N1CCOCC1
InChIInChI=1S/C15H21N3O3S.C2HF3O2/c19-15(17-4-6-20-7-5-17)13-9-11-12(21-13)1-3-18(11)10-14-16-2-8-22-14;3-2(4,5)1(6)7/h2,8,11-13H,1,3-7,9-10H2;(H,6,7)/t11-,12-,13-;/m0./s1
InChIKeyOFYLCAVACFTQMC-QKWXXBCPSA-N
XLogP1.37
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S,3aS,6aS)-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,6aS)-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2S,3aS,6aS)-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 127022070) is [(2S,3aS,6aS)-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S,3aS,6aS)-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S,3aS,6aS)-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C([C@@H]1C[C@H]2[C@H](CCN2Cc2nccs2)O1)N1CCOCC1.
What is the InChIKey of [(2S,3aS,6aS)-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is OFYLCAVACFTQMC-QKWXXBCPSA-N. The full InChI is InChI=1S/C15H21N3O3S.C2HF3O2/c19-15(17-4-6-20-7-5-17)13-9-11-12(21-13)1-3-18(11)10-14-16-2-8-22-14;3-2(4,5)1(6)7/h2,8,11-13H,1,3-7,9-10H2;(H,6,7)/t11-,12-,13-;/m0./s1.
What are the key properties of [(2S,3aS,6aS)-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[(2S,3aS,6aS)-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 437.44 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,6aS)-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).