acetic acid;5-[2-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one

C18H24N2O6S — CID 174656837

IUPACacetic acid;5-[2-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
SMILESCC(=O)O.CS(=O)(=O)c1ccc(CC2CC(c3cc(=O)[nH]o3)CCN2)cc1
InChIInChI=1S/C16H20N2O4S.C2H4O2/c1-23(20,21)14-4-2-11(3-5-14)8-13-9-12(6-7-17-13)15-10-16(19)18-22-15;1-2(3)4/h2-5,10,12-13,17H,6-9H2,1H3,(H,18,19);1H3,(H,3,4)
InChIKeyLNOXNDTUXHHLOL-UHFFFAOYSA-N
MW396.47 g/mol
LogP1.54
Rot. Bonds4

About acetic acid;5-[2-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one

acetic acid;5-[2-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one (PubChem CID 174656837) has the molecular formula C18H24N2O6S and a molecular weight of 396.47 g/mol. Its IUPAC name is acetic acid;5-[2-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one.

Molecular Properties

Compound Nameacetic acid;5-[2-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
PubChem CID174656837
Molecular FormulaC18H24N2O6S
Molecular Weight396.47 g/mol
Exact Mass396.14
IUPAC Nameacetic acid;5-[2-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
SMILESCC(=O)O.CS(=O)(=O)c1ccc(CC2CC(c3cc(=O)[nH]o3)CCN2)cc1
InChIInChI=1S/C16H20N2O4S.C2H4O2/c1-23(20,21)14-4-2-11(3-5-14)8-13-9-12(6-7-17-13)15-10-16(19)18-22-15;1-2(3)4/h2-5,10,12-13,17H,6-9H2,1H3,(H,18,19);1H3,(H,3,4)
InChIKeyLNOXNDTUXHHLOL-UHFFFAOYSA-N
XLogP1.54
TPSA129.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

acetic acid;5-[(2R,4S)-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 175285078
acetic acid;5-[(2R,4S)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 174657070
acetic acid;5-[(2R,4R)-2-(2,2-dimethylpropyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 174645018
5-[(2R,4R)-2-(4-methylsulfonylphenyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 66731817
5-[(2R,4R)-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 66732240
5-[(2S,4S)-2-[(3,5-ditert-butylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 66732082
5-[(2R,4R)-2-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 66732779
methyl 2-[(4-methylsulfonylphenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 66735043
5-[(2S,4R)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 87129192
5-[2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 66732386
5-[(2S,4R)-2-(2-phenylethyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 46938043
5-[(2S,4S)-2-(2-methylpropyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 46938041

Frequently Asked Questions

What is the IUPAC name of acetic acid;5-[2-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one?
The IUPAC name of acetic acid;5-[2-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one (CID 174656837) is acetic acid;5-[2-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one.
What is the SMILES notation for acetic acid;5-[2-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one?
The canonical SMILES for acetic acid;5-[2-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one is CC(=O)O.CS(=O)(=O)c1ccc(CC2CC(c3cc(=O)[nH]o3)CCN2)cc1.
What is the InChIKey of acetic acid;5-[2-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one?
The InChIKey is LNOXNDTUXHHLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S.C2H4O2/c1-23(20,21)14-4-2-11(3-5-14)8-13-9-12(6-7-17-13)15-10-16(19)18-22-15;1-2(3)4/h2-5,10,12-13,17H,6-9H2,1H3,(H,18,19);1H3,(H,3,4).
What are the key properties of acetic acid;5-[2-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one?
acetic acid;5-[2-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one has a molecular weight of 396.47 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-[2-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one is sourced from PubChem (CID 174656837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).