[(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone

C16H23N3O2S — CID 97365001

IUPAC[(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@H]1CN(Cc2nccs2)C[C@H]2OCC[C@@H]12)N1CCCC1
InChIInChI=1S/C16H23N3O2S/c20-16(19-5-1-2-6-19)13-9-18(11-15-17-4-8-22-15)10-14-12(13)3-7-21-14/h4,8,12-14H,1-3,5-7,9-11H2/t12-,13-,14+/m0/s1
InChIKeyFPCFDPQLGSQKAQ-MELADBBJSA-N
MW321.45 g/mol
LogP1.60
Rot. Bonds3

About [(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone

[(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 97365001) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is [(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID97365001
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name[(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@H]1CN(Cc2nccs2)C[C@H]2OCC[C@@H]12)N1CCCC1
InChIInChI=1S/C16H23N3O2S/c20-16(19-5-1-2-6-19)13-9-18(11-15-17-4-8-22-15)10-14-12(13)3-7-21-14/h4,8,12-14H,1-3,5-7,9-11H2/t12-,13-,14+/m0/s1
InChIKeyFPCFDPQLGSQKAQ-MELADBBJSA-N
XLogP1.60
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone (CID 97365001) is [(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone is O=C([C@H]1CN(Cc2nccs2)C[C@H]2OCC[C@@H]12)N1CCCC1.
What is the InChIKey of [(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is FPCFDPQLGSQKAQ-MELADBBJSA-N. The full InChI is InChI=1S/C16H23N3O2S/c20-16(19-5-1-2-6-19)13-9-18(11-15-17-4-8-22-15)10-14-12(13)3-7-21-14/h4,8,12-14H,1-3,5-7,9-11H2/t12-,13-,14+/m0/s1.
What are the key properties of [(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone?
[(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 321.45 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 97365001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).