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N-[(3S,3aR,6aS)-1-(furan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

C17H18F3N3O5S — CID 155832806

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(3S,3aR,6aS)-1-(furan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H]1CN(Cc2ccco2)[C@@H]2COC[C@@H]21)c1cscn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17N3O3S.C2HF3O2/c19-15(13-8-22-9-16-13)17-12-5-18(4-10-2-1-3-21-10)14-7-20-6-11(12)14;3-2(4,5)1(6)7/h1-3,8-9,11-12,14H,4-7H2,(H,17,19);(H,6,7)/t11-,12-,14-;/m1./s1
InChIKeyZWLYJHZCNLHLIA-PGCMWVOQSA-N
MW433.41 g/mol
LogP2.00
Rot. Bonds4

About N-[(3S,3aR,6aS)-1-(furan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

N-[(3S,3aR,6aS)-1-(furan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155832806) has the molecular formula C17H18F3N3O5S and a molecular weight of 433.41 g/mol. Its IUPAC name is N-[(3S,3aR,6aS)-1-(furan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3S,3aR,6aS)-1-(furan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155832806
Molecular FormulaC17H18F3N3O5S
Molecular Weight433.41 g/mol
Exact Mass433.09
IUPAC NameN-[(3S,3aR,6aS)-1-(furan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H]1CN(Cc2ccco2)[C@@H]2COC[C@@H]21)c1cscn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17N3O3S.C2HF3O2/c19-15(13-8-22-9-16-13)17-12-5-18(4-10-2-1-3-21-10)14-7-20-6-11(12)14;3-2(4,5)1(6)7/h1-3,8-9,11-12,14H,4-7H2,(H,17,19);(H,6,7)/t11-,12-,14-;/m1./s1
InChIKeyZWLYJHZCNLHLIA-PGCMWVOQSA-N
XLogP2.00
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3S,3aR,6aS)-1-(furan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,6aS)-1-(furan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3S,3aR,6aS)-1-(furan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155832806) is N-[(3S,3aR,6aS)-1-(furan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3S,3aR,6aS)-1-(furan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3S,3aR,6aS)-1-(furan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is O=C(N[C@@H]1CN(Cc2ccco2)[C@@H]2COC[C@@H]21)c1cscn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3S,3aR,6aS)-1-(furan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZWLYJHZCNLHLIA-PGCMWVOQSA-N. The full InChI is InChI=1S/C15H17N3O3S.C2HF3O2/c19-15(13-8-22-9-16-13)17-12-5-18(4-10-2-1-3-21-10)14-7-20-6-11(12)14;3-2(4,5)1(6)7/h1-3,8-9,11-12,14H,4-7H2,(H,17,19);(H,6,7)/t11-,12-,14-;/m1./s1.
What are the key properties of N-[(3S,3aR,6aS)-1-(furan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3S,3aR,6aS)-1-(furan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 433.41 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,6aS)-1-(furan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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