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

C16H23N3O2S — CID 97484011

IUPAC2-[(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
SMILESCc1csc(CN2C[C@@H]3C[C@@H](CC(=O)N4CCC4)O[C@@H]3C2)n1
InChIInChI=1S/C16H23N3O2S/c1-11-10-22-15(17-11)9-18-7-12-5-13(21-14(12)8-18)6-16(20)19-3-2-4-19/h10,12-14H,2-9H2,1H3/t12-,13-,14+/m0/s1
InChIKeyIKYUFKKFTKUNIA-MELADBBJSA-N
MW321.45 g/mol
LogP1.66
Rot. Bonds4

About 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

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 (PubChem CID 97484011) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID97484011
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name2-[(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
SMILESCc1csc(CN2C[C@@H]3C[C@@H](CC(=O)N4CCC4)O[C@@H]3C2)n1
InChIInChI=1S/C16H23N3O2S/c1-11-10-22-15(17-11)9-18-7-12-5-13(21-14(12)8-18)6-16(20)19-3-2-4-19/h10,12-14H,2-9H2,1H3/t12-,13-,14+/m0/s1
InChIKeyIKYUFKKFTKUNIA-MELADBBJSA-N
XLogP1.66
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 ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

2-[(2S,3aS,6aS)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 97476304
2-[(2S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155840507
2-[(2R,3aS,6aS)-5-[(3-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide
CID 97475926
(5aS,8aS)-4-(cyclopropylmethyl)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97474993
2-[(2S,3aS,6aS)-5-[(5-methylfuran-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone
CID 97476307
(2S,3aR,7aR)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 133139624
2-[(2R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 97486979
(3R,4R)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 133138539
(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155828354
2-[(3-bromopiperidin-1-yl)methyl]-4-methyl-1,3-thiazole
CID 80680098
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
formic acid;N-methyl-2-[1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]acetamide
CID 154912238

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1csc(CN2C[C@@H]3C[C@@H](CC(=O)N4CCC4)O[C@@H]3C2)n1.
What is the InChIKey of 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?
The InChIKey is IKYUFKKFTKUNIA-MELADBBJSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-11-10-22-15(17-11)9-18-7-12-5-13(21-14(12)8-18)6-16(20)19-3-2-4-19/h10,12-14H,2-9H2,1H3/t12-,13-,14+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 321.45 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 97484011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).