2,2-dimethyl-1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]propan-1-one

C14H22N2O6S — CID 71746038

IUPAC2,2-dimethyl-1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]propan-1-one
SMILESCC(C)(C)C(=O)c1cnc(N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)s1
InChIInChI=1S/C14H22N2O6S/c1-14(2,3)11(21)7-4-15-13(23-7)16-12-10(20)9(19)8(18)6(5-17)22-12/h4,6,8-10,12,17-20H,5H2,1-3H3,(H,15,16)/t6-,8-,9+,10+,12+/m1/s1
InChIKeyRJEOXVKOMCTXPY-CHRWHSKESA-N
MW346.41 g/mol
LogP-0.42
Rot. Bonds4

About 2,2-dimethyl-1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]propan-1-one

2,2-dimethyl-1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]propan-1-one (PubChem CID 71746038) has the molecular formula C14H22N2O6S and a molecular weight of 346.41 g/mol. Its IUPAC name is 2,2-dimethyl-1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]propan-1-one
PubChem CID71746038
Molecular FormulaC14H22N2O6S
Molecular Weight346.41 g/mol
Exact Mass346.12
IUPAC Name2,2-dimethyl-1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]propan-1-one
SMILESCC(C)(C)C(=O)c1cnc(N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)s1
InChIInChI=1S/C14H22N2O6S/c1-14(2,3)11(21)7-4-15-13(23-7)16-12-10(20)9(19)8(18)6(5-17)22-12/h4,6,8-10,12,17-20H,5H2,1-3H3,(H,15,16)/t6-,8-,9+,10+,12+/m1/s1
InChIKeyRJEOXVKOMCTXPY-CHRWHSKESA-N
XLogP-0.42
TPSA132.14 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 5-0.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2,2-dimethyl-1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]propan-1-one 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
1-adamantyl-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone
CID 71746041
[(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
[(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-dimethyl-1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]propan-1-one (CID 71746038) is 2,2-dimethyl-1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]propan-1-one is CC(C)(C)C(=O)c1cnc(N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)s1.
What is the InChIKey of 2,2-dimethyl-1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]propan-1-one?
The InChIKey is RJEOXVKOMCTXPY-CHRWHSKESA-N. The full InChI is InChI=1S/C14H22N2O6S/c1-14(2,3)11(21)7-4-15-13(23-7)16-12-10(20)9(19)8(18)6(5-17)22-12/h4,6,8-10,12,17-20H,5H2,1-3H3,(H,15,16)/t6-,8-,9+,10+,12+/m1/s1.
What are the key properties of 2,2-dimethyl-1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]propan-1-one?
2,2-dimethyl-1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]propan-1-one has a molecular weight of 346.41 g/mol, XLogP of -0.42, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]propan-1-one is sourced from PubChem (CID 71746038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).