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

C17H24F3N3O4S — CID 155830939

IUPAC2-[(2R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)C[C@H]1C[C@H]2CN(Cc3nccs3)C[C@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O2S.C2HF3O2/c1-10(2)17-14(19)6-12-5-11-7-18(8-13(11)20-12)9-15-16-3-4-21-15;3-2(4,5)1(6)7/h3-4,10-13H,5-9H2,1-2H3,(H,17,19);(H,6,7)/t11-,12+,13+;/m0./s1
InChIKeyPGBHHYJBRUBQRF-LUHWTZLKSA-N
MW423.46 g/mol
LogP2.28
Rot. Bonds5

About 2-[(2R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-propan-2-ylacetamide;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]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155830939) has the molecular formula C17H24F3N3O4S and a molecular weight of 423.46 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]-N-propan-2-ylacetamide;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]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155830939
Molecular FormulaC17H24F3N3O4S
Molecular Weight423.46 g/mol
Exact Mass423.14
IUPAC Name2-[(2R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)C[C@H]1C[C@H]2CN(Cc3nccs3)C[C@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O2S.C2HF3O2/c1-10(2)17-14(19)6-12-5-11-7-18(8-13(11)20-12)9-15-16-3-4-21-15;3-2(4,5)1(6)7/h3-4,10-13H,5-9H2,1-2H3,(H,17,19);(H,6,7)/t11-,12+,13+;/m0./s1
InChIKeyPGBHHYJBRUBQRF-LUHWTZLKSA-N
XLogP2.28
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(2R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid with MolForge

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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]-N-propan-2-ylacetamide;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]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid (CID 155830939) is 2-[(2R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-propan-2-ylacetamide;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]-N-propan-2-ylacetamide;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]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid is CC(C)NC(=O)C[C@H]1C[C@H]2CN(Cc3nccs3)C[C@H]2O1.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]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is PGBHHYJBRUBQRF-LUHWTZLKSA-N. The full InChI is InChI=1S/C15H23N3O2S.C2HF3O2/c1-10(2)17-14(19)6-12-5-11-7-18(8-13(11)20-12)9-15-16-3-4-21-15;3-2(4,5)1(6)7/h3-4,10-13H,5-9H2,1-2H3,(H,17,19);(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]-N-propan-2-ylacetamide;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]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 423.46 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 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]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).