2-[(3R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-pyrrolidin-1-ylethanone

C16H23N3O2S — CID 97483903

IUPAC2-[(3R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(C[C@H]1CO[C@@H]2CN(Cc3nccs3)C[C@H]12)N1CCCC1
InChIInChI=1S/C16H23N3O2S/c20-16(19-4-1-2-5-19)7-12-11-21-14-9-18(8-13(12)14)10-15-17-3-6-22-15/h3,6,12-14H,1-2,4-5,7-11H2/t12-,13+,14+/m0/s1
InChIKeyDQQVQUWOHRODLR-BFHYXJOUSA-N
MW321.45 g/mol
LogP1.60
Rot. Bonds4

About 2-[(3R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-pyrrolidin-1-ylethanone

2-[(3R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 97483903) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 2-[(3R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-pyrrolidin-1-ylethanone
PubChem CID97483903
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name2-[(3R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(C[C@H]1CO[C@@H]2CN(Cc3nccs3)C[C@H]12)N1CCCC1
InChIInChI=1S/C16H23N3O2S/c20-16(19-4-1-2-5-19)7-12-11-21-14-9-18(8-13(12)14)10-15-17-3-6-22-15/h3,6,12-14H,1-2,4-5,7-11H2/t12-,13+,14+/m0/s1
InChIKeyDQQVQUWOHRODLR-BFHYXJOUSA-N
XLogP1.60
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
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

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Related Compounds

[(3aR,7S,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone
CID 97362611
N-[[(3S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155848128
2-[(3S,3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-(1,2-oxazolidin-2-yl)ethanone
CID 97486014
2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone
CID 97379926
2-[(3aR,7S,7aS)-2-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone
CID 97379920
2-[(3S,3aS,6aS)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-N-pyrazin-2-ylacetamide
CID 97482547
(3aR,4S,7aR)-N-(furan-2-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 124783202
2-[(2S,3aS,6aS)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone
CID 97484011
(3aS,6aS)-5-(cyclopentanecarbonyl)-2-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72901130
[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-cyclobutylmethanone
CID 124794423
methyl (3S)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate
CID 115384916
N-[[(1S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide
CID 131697543

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(3R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-pyrrolidin-1-ylethanone (CID 97483903) is 2-[(3R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(3R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(3R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-pyrrolidin-1-ylethanone is O=C(C[C@H]1CO[C@@H]2CN(Cc3nccs3)C[C@H]12)N1CCCC1.
What is the InChIKey of 2-[(3R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is DQQVQUWOHRODLR-BFHYXJOUSA-N. The full InChI is InChI=1S/C16H23N3O2S/c20-16(19-4-1-2-5-19)7-12-11-21-14-9-18(8-13(12)14)10-15-17-3-6-22-15/h3,6,12-14H,1-2,4-5,7-11H2/t12-,13+,14+/m0/s1.
What are the key properties of 2-[(3R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-pyrrolidin-1-ylethanone?
2-[(3R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 321.45 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 97483903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).