2-[[(3aS,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C18H26F3N3O4S — CID 155843172

IUPAC2-[[(3aS,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)COC[C@@]12CCC[C@@H]1CN(Cc1nccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O2S.C2HF3O2/c1-18(2)15(20)10-21-12-16-5-3-4-13(16)8-19(11-16)9-14-17-6-7-22-14;3-2(4,5)1(6)7/h6-7,13H,3-5,8-12H2,1-2H3;(H,6,7)/t13-,16+;/m1./s1
InChIKeyHNIYKHBQKIPVKI-CACIRBSMSA-N
MW437.48 g/mol
LogP2.48
Rot. Bonds6

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

2-[[(3aS,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155843172) has the molecular formula C18H26F3N3O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is 2-[[(3aS,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(3aS,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155843172
Molecular FormulaC18H26F3N3O4S
Molecular Weight437.48 g/mol
Exact Mass437.16
IUPAC Name2-[[(3aS,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)COC[C@@]12CCC[C@@H]1CN(Cc1nccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O2S.C2HF3O2/c1-18(2)15(20)10-21-12-16-5-3-4-13(16)8-19(11-16)9-14-17-6-7-22-14;3-2(4,5)1(6)7/h6-7,13H,3-5,8-12H2,1-2H3;(H,6,7)/t13-,16+;/m1./s1
InChIKeyHNIYKHBQKIPVKI-CACIRBSMSA-N
XLogP2.48
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[(3aS,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[[(3R,3aR,6aS)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127023874
N-[[(3aR,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 155830018
2-[[(3aR,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155845551
2-[[(3aR,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155852870
2-[[(3aS,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide
CID 97421387
2-[[(3aR,6aR)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide
CID 124804082

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(3aS,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 155843172) is 2-[[(3aS,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(3aS,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(3aS,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)COC[C@@]12CCC[C@@H]1CN(Cc1nccs1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(3aS,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is HNIYKHBQKIPVKI-CACIRBSMSA-N. The full InChI is InChI=1S/C16H25N3O2S.C2HF3O2/c1-18(2)15(20)10-21-12-16-5-3-4-13(16)8-19(11-16)9-14-17-6-7-22-14;3-2(4,5)1(6)7/h6-7,13H,3-5,8-12H2,1-2H3;(H,6,7)/t13-,16+;/m1./s1.
What are the key properties of 2-[[(3aS,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[[(3aS,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 437.48 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).