2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C17H24F3N3O4S — CID 155830235

IUPAC2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1C[C@@H]2C[C@@H](CC(=O)N(C)C)O[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O2S.C2HF3O2/c1-10-14(21-9-16-10)8-18-6-11-4-12(20-13(11)7-18)5-15(19)17(2)3;3-2(4,5)1(6)7/h9,11-13H,4-8H2,1-3H3;(H,6,7)/t11-,12-,13+;/m0./s1
InChIKeyKPNJDMYDFXHDEC-GRMSKOJTSA-N
MW423.46 g/mol
LogP2.15
Rot. Bonds4

About 2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155830235) has the molecular formula C17H24F3N3O4S and a molecular weight of 423.46 g/mol. Its IUPAC name is 2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155830235
Molecular FormulaC17H24F3N3O4S
Molecular Weight423.46 g/mol
Exact Mass423.14
IUPAC Name2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1C[C@@H]2C[C@@H](CC(=O)N(C)C)O[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O2S.C2HF3O2/c1-10-14(21-9-16-10)8-18-6-11-4-12(20-13(11)7-18)5-15(19)17(2)3;3-2(4,5)1(6)7/h9,11-13H,4-8H2,1-3H3;(H,6,7)/t11-,12-,13+;/m0./s1
InChIKeyKPNJDMYDFXHDEC-GRMSKOJTSA-N
XLogP2.15
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 155830235) is 2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is Cc1ncsc1CN1C[C@@H]2C[C@@H](CC(=O)N(C)C)O[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is KPNJDMYDFXHDEC-GRMSKOJTSA-N. The full InChI is InChI=1S/C15H23N3O2S.C2HF3O2/c1-10-14(21-9-16-10)8-18-6-11-4-12(20-13(11)7-18)5-15(19)17(2)3;3-2(4,5)1(6)7/h9,11-13H,4-8H2,1-3H3;(H,6,7)/t11-,12-,13+;/m0./s1.
What are the key properties of 2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 423.46 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).