2-[(2R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone;2,2,2-trifluoroacetic acid

C17H22F3N3O4S — CID 155840170

IUPAC2-[(2R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(C[C@H]1C[C@H]2CN(Cc3nccs3)C[C@H]2O1)N1CCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O2S.C2HF3O2/c19-15(18-3-1-4-18)7-12-6-11-8-17(9-13(11)20-12)10-14-16-2-5-21-14;3-2(4,5)1(6)7/h2,5,11-13H,1,3-4,6-10H2;(H,6,7)/t11-,12+,13+;/m0./s1
InChIKeyUZOREDRWJWQMNT-LUHWTZLKSA-N
MW421.44 g/mol
LogP1.99
Rot. Bonds4

About 2-[(2R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone;2,2,2-trifluoroacetic acid

2-[(2R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155840170) has the molecular formula C17H22F3N3O4S and a molecular weight of 421.44 g/mol. Its IUPAC name is 2-[(2R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID155840170
Molecular FormulaC17H22F3N3O4S
Molecular Weight421.44 g/mol
Exact Mass421.13
IUPAC Name2-[(2R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(C[C@H]1C[C@H]2CN(Cc3nccs3)C[C@H]2O1)N1CCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O2S.C2HF3O2/c19-15(18-3-1-4-18)7-12-6-11-8-17(9-13(11)20-12)10-14-16-2-5-21-14;3-2(4,5)1(6)7/h2,5,11-13H,1,3-4,6-10H2;(H,6,7)/t11-,12+,13+;/m0./s1
InChIKeyUZOREDRWJWQMNT-LUHWTZLKSA-N
XLogP1.99
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone;2,2,2-trifluoroacetic acid (CID 155840170) is 2-[(2R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone;2,2,2-trifluoroacetic acid is O=C(C[C@H]1C[C@H]2CN(Cc3nccs3)C[C@H]2O1)N1CCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is UZOREDRWJWQMNT-LUHWTZLKSA-N. The full InChI is InChI=1S/C15H21N3O2S.C2HF3O2/c19-15(18-3-1-4-18)7-12-6-11-8-17(9-13(11)20-12)10-14-16-2-5-21-14;3-2(4,5)1(6)7/h2,5,11-13H,1,3-4,6-10H2;(H,6,7)/t11-,12+,13+;/m0./s1.
What are the key properties of 2-[(2R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone;2,2,2-trifluoroacetic acid?
2-[(2R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 421.44 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).