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

C16H25N3O2S — CID 97421387

IUPAC2-[[(3aS,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COC[C@@]12CCC[C@@H]1CN(Cc1nccs1)C2
InChIInChI=1S/C16H25N3O2S/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/h6-7,13H,3-5,8-12H2,1-2H3/t13-,16+/m1/s1
InChIKeyHHDFDTYKMYRVGH-CJNGLKHVSA-N
MW323.46 g/mol
LogP1.85
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-[[(3aS,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide (PubChem CID 97421387) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 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.

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
PubChem CID97421387
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
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
SMILESCN(C)C(=O)COC[C@@]12CCC[C@@H]1CN(Cc1nccs1)C2
InChIInChI=1S/C16H25N3O2S/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/h6-7,13H,3-5,8-12H2,1-2H3/t13-,16+/m1/s1
InChIKeyHHDFDTYKMYRVGH-CJNGLKHVSA-N
XLogP1.85
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 with MolForge

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Related Compounds

2-[[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-1,3-thiazole
CID 97421417
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
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
CID 97420918
2-[[(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-1,3-thiazole
CID 124790331
N,N-dimethyl-2-[[(4S,5S)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decan-4-yl]methoxy]acetamide
CID 124803395
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?
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 (CID 97421387) 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.
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?
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 is CN(C)C(=O)COC[C@@]12CCC[C@@H]1CN(Cc1nccs1)C2.
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?
The InChIKey is HHDFDTYKMYRVGH-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H25N3O2S/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/h6-7,13H,3-5,8-12H2,1-2H3/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-[[(3aS,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide has a molecular weight of 323.46 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 97421387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).