2,2,2-trifluoro-1-[2-[[(3S,4S,5R,6R)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-[(2-deuterio-2-oxoethoxy)methyl]oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone

C19H21F3N2O10S — CID 141402824

IUPAC2,2,2-trifluoro-1-[2-[[(3S,4S,5R,6R)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-[(2-deuterio-2-oxoethoxy)methyl]oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone
SMILES[2H]C(=O)COC[C@H]1OC(Nc2ncc(C(=O)C(F)(F)F)s2)[C@@H](OCC([2H])=O)[C@@H](OCC([2H])=O)[C@@H]1OCC([2H])=O
InChIInChI=1S/C19H21F3N2O10S/c20-19(21,22)16(29)12-9-23-18(35-12)24-17-15(33-8-4-28)14(32-7-3-27)13(31-6-2-26)11(34-17)10-30-5-1-25/h1-4,9,11,13-15,17H,5-8,10H2,(H,23,24)/t11-,13-,14+,15+,17?/m1/s1/i1D,2D,3D,4D
InChIKeyPJGISDBOUUWFAX-UMUCXFASSA-N
MW530.47 g/mol
LogP-0.01
Rot. Bonds16

About 2,2,2-trifluoro-1-[2-[[(3S,4S,5R,6R)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-[(2-deuterio-2-oxoethoxy)methyl]oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone

2,2,2-trifluoro-1-[2-[[(3S,4S,5R,6R)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-[(2-deuterio-2-oxoethoxy)methyl]oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone (PubChem CID 141402824) has the molecular formula C19H21F3N2O10S and a molecular weight of 530.47 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-[[(3S,4S,5R,6R)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-[(2-deuterio-2-oxoethoxy)methyl]oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-[[(3S,4S,5R,6R)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-[(2-deuterio-2-oxoethoxy)methyl]oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone
PubChem CID141402824
Molecular FormulaC19H21F3N2O10S
Molecular Weight530.47 g/mol
Exact Mass530.11
IUPAC Name2,2,2-trifluoro-1-[2-[[(3S,4S,5R,6R)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-[(2-deuterio-2-oxoethoxy)methyl]oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone
SMILES[2H]C(=O)COC[C@H]1OC(Nc2ncc(C(=O)C(F)(F)F)s2)[C@@H](OCC([2H])=O)[C@@H](OCC([2H])=O)[C@@H]1OCC([2H])=O
InChIInChI=1S/C19H21F3N2O10S/c20-19(21,22)16(29)12-9-23-18(35-12)24-17-15(33-8-4-28)14(32-7-3-27)13(31-6-2-26)11(34-17)10-30-5-1-25/h1-4,9,11,13-15,17H,5-8,10H2,(H,23,24)/t11-,13-,14+,15+,17?/m1/s1/i1D,2D,3D,4D
InChIKeyPJGISDBOUUWFAX-UMUCXFASSA-N
XLogP-0.01
TPSA156.42 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.47
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoro-1-[2-[[(3S,4S,5R,6R)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-[(2-deuterio-2-oxoethoxy)methyl]oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone with MolForge

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Related Compounds

N-{5-[(1r)-1-Hydroxyethyl]-1,3-Thiazol-2-Yl}-Alpha-D-Mannopyranosylamine
CID 71598525
2,2,2-trifluoro-1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone
CID 71745865
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]amino]oxan-2-yl]methyl acetate
CID 71745864
2,2,2-Trifluoro-1-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone
CID 78167391
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]amino]oxan-2-yl]methyl acetate
CID 89939883
2,2,2-trifluoro-1-[2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone
CID 89939886
2,2,2-trifluoro-1-[2-[[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone
CID 118265053
2,2,2-trifluoro-1-[2-[[(3S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone
CID 138593151
1-[2-[[(2S,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone
CID 144558612
[(4R,6S)-3,4-diacetyloxy-6-[[5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]amino]oxan-2-yl]methyl acetate
CID 173800524
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]amino]oxan-2-yl]methyl acetate
CID 101850217
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[(5-acetyl-1,3-thiazol-2-yl)amino]oxan-2-yl]methyl acetate
CID 71745680

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2-[[(3S,4S,5R,6R)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-[(2-deuterio-2-oxoethoxy)methyl]oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[2-[[(3S,4S,5R,6R)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-[(2-deuterio-2-oxoethoxy)methyl]oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone (CID 141402824) is 2,2,2-trifluoro-1-[2-[[(3S,4S,5R,6R)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-[(2-deuterio-2-oxoethoxy)methyl]oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[2-[[(3S,4S,5R,6R)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-[(2-deuterio-2-oxoethoxy)methyl]oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[2-[[(3S,4S,5R,6R)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-[(2-deuterio-2-oxoethoxy)methyl]oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone is [2H]C(=O)COC[C@H]1OC(Nc2ncc(C(=O)C(F)(F)F)s2)[C@@H](OCC([2H])=O)[C@@H](OCC([2H])=O)[C@@H]1OCC([2H])=O.
What is the InChIKey of 2,2,2-trifluoro-1-[2-[[(3S,4S,5R,6R)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-[(2-deuterio-2-oxoethoxy)methyl]oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone?
The InChIKey is PJGISDBOUUWFAX-UMUCXFASSA-N. The full InChI is InChI=1S/C19H21F3N2O10S/c20-19(21,22)16(29)12-9-23-18(35-12)24-17-15(33-8-4-28)14(32-7-3-27)13(31-6-2-26)11(34-17)10-30-5-1-25/h1-4,9,11,13-15,17H,5-8,10H2,(H,23,24)/t11-,13-,14+,15+,17?/m1/s1/i1D,2D,3D,4D.
What are the key properties of 2,2,2-trifluoro-1-[2-[[(3S,4S,5R,6R)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-[(2-deuterio-2-oxoethoxy)methyl]oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone?
2,2,2-trifluoro-1-[2-[[(3S,4S,5R,6R)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-[(2-deuterio-2-oxoethoxy)methyl]oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone has a molecular weight of 530.47 g/mol, XLogP of -0.01, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[2-[[(3S,4S,5R,6R)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-[(2-deuterio-2-oxoethoxy)methyl]oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 141402824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).