[(3aR,6S,6aR)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid

C18H24F3N3O5S — CID 155864194

IUPAC[(3aR,6S,6aR)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1csc(CN2C[C@H](C(=O)N3CCCCO3)[C@H]3OCC[C@H]32)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O3S.C2HF3O2/c1-11-10-23-14(17-11)9-18-8-12(15-13(18)4-7-21-15)16(20)19-5-2-3-6-22-19;3-2(4,5)1(6)7/h10,12-13,15H,2-9H2,1H3;(H,6,7)/t12-,13+,15+;/m0./s1
InChIKeyTUCDIUHRZZUBOC-RAFLFFCLSA-N
MW451.47 g/mol
LogP2.23
Rot. Bonds3

About [(3aR,6S,6aR)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid

[(3aR,6S,6aR)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155864194) has the molecular formula C18H24F3N3O5S and a molecular weight of 451.47 g/mol. Its IUPAC name is [(3aR,6S,6aR)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,6S,6aR)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155864194
Molecular FormulaC18H24F3N3O5S
Molecular Weight451.47 g/mol
Exact Mass451.14
IUPAC Name[(3aR,6S,6aR)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1csc(CN2C[C@H](C(=O)N3CCCCO3)[C@H]3OCC[C@H]32)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O3S.C2HF3O2/c1-11-10-23-14(17-11)9-18-8-12(15-13(18)4-7-21-15)16(20)19-5-2-3-6-22-19;3-2(4,5)1(6)7/h10,12-13,15H,2-9H2,1H3;(H,6,7)/t12-,13+,15+;/m0./s1
InChIKeyTUCDIUHRZZUBOC-RAFLFFCLSA-N
XLogP2.23
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3aR,6S,6aR)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxan-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 127021435
(3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 127023112
[(3aR,7aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155824315
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]-N-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 155825597
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;2,2,2-trifluoroacetic acid
CID 155837019
[(3aR,6aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155838001
[(3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155841787
2-[(2R,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;2,2,2-trifluoroacetic acid
CID 155853858
2-[(2R,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-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155856315
[(3aR,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155863237
2-[(2R,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-(oxazinan-2-yl)ethanone
CID 97482859
[(3aR,6S,6aR)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl]-(oxazinan-2-yl)methanone
CID 98895602

Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,6aR)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,6S,6aR)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155864194) is [(3aR,6S,6aR)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,6S,6aR)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,6S,6aR)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid is Cc1csc(CN2C[C@H](C(=O)N3CCCCO3)[C@H]3OCC[C@H]32)n1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aR,6S,6aR)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is TUCDIUHRZZUBOC-RAFLFFCLSA-N. The full InChI is InChI=1S/C16H23N3O3S.C2HF3O2/c1-11-10-23-14(17-11)9-18-8-12(15-13(18)4-7-21-15)16(20)19-5-2-3-6-22-19;3-2(4,5)1(6)7/h10,12-13,15H,2-9H2,1H3;(H,6,7)/t12-,13+,15+;/m0./s1.
What are the key properties of [(3aR,6S,6aR)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(3aR,6S,6aR)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 451.47 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,6aR)-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155864194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).