[(2R,3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid

C18H24F3N3O5S — CID 127023455

IUPAC[(2R,3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CC[C@@H]3O[C@@H](C(=O)N4CCOCC4)C[C@@H]32)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O3S.C2HF3O2/c1-11-17-12(10-23-11)9-19-3-2-14-13(19)8-15(22-14)16(20)18-4-6-21-7-5-18;3-2(4,5)1(6)7/h10,13-15H,2-9H2,1H3;(H,6,7)/t13-,14-,15+;/m0./s1
InChIKeyBMGQIZHWMFUVIX-UEHWSTJSSA-N
MW451.47 g/mol
LogP1.68
Rot. Bonds3

About [(2R,3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid

[(2R,3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 127023455) has the molecular formula C18H24F3N3O5S and a molecular weight of 451.47 g/mol. Its IUPAC name is [(2R,3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2R,3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID127023455
Molecular FormulaC18H24F3N3O5S
Molecular Weight451.47 g/mol
Exact Mass451.14
IUPAC Name[(2R,3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CC[C@@H]3O[C@@H](C(=O)N4CCOCC4)C[C@@H]32)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O3S.C2HF3O2/c1-11-17-12(10-23-11)9-19-3-2-14-13(19)8-15(22-14)16(20)18-4-6-21-7-5-18;3-2(4,5)1(6)7/h10,13-15H,2-9H2,1H3;(H,6,7)/t13-,14-,15+;/m0./s1
InChIKeyBMGQIZHWMFUVIX-UEHWSTJSSA-N
XLogP1.68
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 ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2R,3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 127023455) is [(2R,3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2R,3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2R,3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is Cc1nc(CN2CC[C@@H]3O[C@@H](C(=O)N4CCOCC4)C[C@@H]32)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of [(2R,3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is BMGQIZHWMFUVIX-UEHWSTJSSA-N. The full InChI is InChI=1S/C16H23N3O3S.C2HF3O2/c1-11-17-12(10-23-11)9-19-3-2-14-13(19)8-15(22-14)16(20)18-4-6-21-7-5-18;3-2(4,5)1(6)7/h10,13-15H,2-9H2,1H3;(H,6,7)/t13-,14-,15+;/m0./s1.
What are the key properties of [(2R,3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[(2R,3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 451.47 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).