1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-[[(2S)-oxan-2-yl]methylsulfonyl]butan-2-one

C18H29NO6S — CID 58042627

IUPAC1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-[[(2S)-oxan-2-yl]methylsulfonyl]butan-2-one
SMILESCC(C)(CO)c1cc(CC(=O)C(C)(C)S(=O)(=O)C[C@@H]2CCCCO2)on1
InChIInChI=1S/C18H29NO6S/c1-17(2,12-20)15-9-14(25-19-15)10-16(21)18(3,4)26(22,23)11-13-7-5-6-8-24-13/h9,13,20H,5-8,10-12H2,1-4H3/t13-/m0/s1
InChIKeyUZDBIEMWPAYKPP-ZDUSSCGKSA-N
MW387.50 g/mol
LogP1.82
Rot. Bonds8

About 1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-[[(2S)-oxan-2-yl]methylsulfonyl]butan-2-one

1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-[[(2S)-oxan-2-yl]methylsulfonyl]butan-2-one (PubChem CID 58042627) has the molecular formula C18H29NO6S and a molecular weight of 387.50 g/mol. Its IUPAC name is 1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-[[(2S)-oxan-2-yl]methylsulfonyl]butan-2-one.

Molecular Properties

Compound Name1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-[[(2S)-oxan-2-yl]methylsulfonyl]butan-2-one
PubChem CID58042627
Molecular FormulaC18H29NO6S
Molecular Weight387.50 g/mol
Exact Mass387.17
IUPAC Name1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-[[(2S)-oxan-2-yl]methylsulfonyl]butan-2-one
SMILESCC(C)(CO)c1cc(CC(=O)C(C)(C)S(=O)(=O)C[C@@H]2CCCCO2)on1
InChIInChI=1S/C18H29NO6S/c1-17(2,12-20)15-9-14(25-19-15)10-16(21)18(3,4)26(22,23)11-13-7-5-6-8-24-13/h9,13,20H,5-8,10-12H2,1-4H3/t13-/m0/s1
InChIKeyUZDBIEMWPAYKPP-ZDUSSCGKSA-N
XLogP1.82
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-(oxan-4-ylmethylsulfonyl)butan-2-one
CID 58042675
3-(cyclopentylamino)-1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methylbutan-2-one
CID 58297223
3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one
CID 58042569
3-(cyclobutylmethylsulfonyl)-3-methyl-1-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]butan-2-one
CID 58042581
3-(cyclopropylmethylamino)-1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methylbutan-2-one
CID 58297196
N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,3,4-thiadiazol-2-yl]-2-methyl-2-[[(2S)-oxan-2-yl]methylsulfonyl]propanamide
CID 67123031
3-[cyclopentyl(methyl)amino]-3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]butan-2-one
CID 58297266
3-methyl-3-(3-methylbutylsulfonyl)-1-[3-[1-(oxan-2-yloxymethyl)cyclopropyl]-1,2-oxazol-5-yl]butan-2-one
CID 58042661
N-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide
CID 45256132
3-methyl-3-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]butan-2-one
CID 58297313
3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methylamino]butan-2-one
CID 58297237
2-methyl-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-2-(oxan-4-ylmethylsulfonyl)propanamide
CID 59253303

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-[[(2S)-oxan-2-yl]methylsulfonyl]butan-2-one?
The IUPAC name of 1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-[[(2S)-oxan-2-yl]methylsulfonyl]butan-2-one (CID 58042627) is 1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-[[(2S)-oxan-2-yl]methylsulfonyl]butan-2-one.
What is the SMILES notation for 1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-[[(2S)-oxan-2-yl]methylsulfonyl]butan-2-one?
The canonical SMILES for 1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-[[(2S)-oxan-2-yl]methylsulfonyl]butan-2-one is CC(C)(CO)c1cc(CC(=O)C(C)(C)S(=O)(=O)C[C@@H]2CCCCO2)on1.
What is the InChIKey of 1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-[[(2S)-oxan-2-yl]methylsulfonyl]butan-2-one?
The InChIKey is UZDBIEMWPAYKPP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H29NO6S/c1-17(2,12-20)15-9-14(25-19-15)10-16(21)18(3,4)26(22,23)11-13-7-5-6-8-24-13/h9,13,20H,5-8,10-12H2,1-4H3/t13-/m0/s1.
What are the key properties of 1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-[[(2S)-oxan-2-yl]methylsulfonyl]butan-2-one?
1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-[[(2S)-oxan-2-yl]methylsulfonyl]butan-2-one has a molecular weight of 387.50 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methyl-3-[[(2S)-oxan-2-yl]methylsulfonyl]butan-2-one is sourced from PubChem (CID 58042627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).