5-[(2R,4R)-2-(4-methylsulfonylphenyl)piperidin-4-yl]-1,2-oxazol-3-one

C15H18N2O4S — CID 66731817

IUPAC5-[(2R,4R)-2-(4-methylsulfonylphenyl)piperidin-4-yl]-1,2-oxazol-3-one
SMILESCS(=O)(=O)c1ccc([C@H]2C[C@H](c3cc(=O)[nH]o3)CCN2)cc1
InChIInChI=1S/C15H18N2O4S/c1-22(19,20)12-4-2-10(3-5-12)13-8-11(6-7-16-13)14-9-15(18)17-21-14/h2-5,9,11,13,16H,6-8H2,1H3,(H,17,18)/t11-,13-/m1/s1
InChIKeyPRLCIYIMCRMNHQ-DGCLKSJQSA-N
MW322.39 g/mol
LogP1.58
Rot. Bonds3

About 5-[(2R,4R)-2-(4-methylsulfonylphenyl)piperidin-4-yl]-1,2-oxazol-3-one

5-[(2R,4R)-2-(4-methylsulfonylphenyl)piperidin-4-yl]-1,2-oxazol-3-one (PubChem CID 66731817) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 5-[(2R,4R)-2-(4-methylsulfonylphenyl)piperidin-4-yl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[(2R,4R)-2-(4-methylsulfonylphenyl)piperidin-4-yl]-1,2-oxazol-3-one
PubChem CID66731817
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name5-[(2R,4R)-2-(4-methylsulfonylphenyl)piperidin-4-yl]-1,2-oxazol-3-one
SMILESCS(=O)(=O)c1ccc([C@H]2C[C@H](c3cc(=O)[nH]o3)CCN2)cc1
InChIInChI=1S/C15H18N2O4S/c1-22(19,20)12-4-2-10(3-5-12)13-8-11(6-7-16-13)14-9-15(18)17-21-14/h2-5,9,11,13,16H,6-8H2,1H3,(H,17,18)/t11-,13-/m1/s1
InChIKeyPRLCIYIMCRMNHQ-DGCLKSJQSA-N
XLogP1.58
TPSA92.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2R,4R)-2-(4-chlorophenyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 66732573
acetic acid;5-[2-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
CID 174656837
5-[(2R,4R)-2-(4-chloro-3-fluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 66732362
acetic acid;5-[(2R,4R)-2-(3,4-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 174722974
acetic acid;5-[(2R,4S)-2-(4-chloro-3,5-difluorophenyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 174656969
5-[(2S,4S)-2-(2-methyltetrazol-5-yl)piperidin-4-yl]-1,2-oxazol-3-one
CID 46937638
5-(azetidin-2-yl)-1,2-oxazol-3-one
CID 143295423
5-[(2R,4R)-2-(difluoromethyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 66732459
5-[(2S,4S)-2-(2-methylpropyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 46938041
5-[(2S,4S)-2-(isoindol-2-ylmethyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 66978620
5-[(2R,4S)-2-(cyclohexyloxymethyl)piperidin-4-yl]-1,2-oxazol-3-one
CID 66732687
methyl 2-[(4-methylsulfonylphenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 66735043

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4R)-2-(4-methylsulfonylphenyl)piperidin-4-yl]-1,2-oxazol-3-one?
The IUPAC name of 5-[(2R,4R)-2-(4-methylsulfonylphenyl)piperidin-4-yl]-1,2-oxazol-3-one (CID 66731817) is 5-[(2R,4R)-2-(4-methylsulfonylphenyl)piperidin-4-yl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[(2R,4R)-2-(4-methylsulfonylphenyl)piperidin-4-yl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[(2R,4R)-2-(4-methylsulfonylphenyl)piperidin-4-yl]-1,2-oxazol-3-one is CS(=O)(=O)c1ccc([C@H]2C[C@H](c3cc(=O)[nH]o3)CCN2)cc1.
What is the InChIKey of 5-[(2R,4R)-2-(4-methylsulfonylphenyl)piperidin-4-yl]-1,2-oxazol-3-one?
The InChIKey is PRLCIYIMCRMNHQ-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-22(19,20)12-4-2-10(3-5-12)13-8-11(6-7-16-13)14-9-15(18)17-21-14/h2-5,9,11,13,16H,6-8H2,1H3,(H,17,18)/t11-,13-/m1/s1.
What are the key properties of 5-[(2R,4R)-2-(4-methylsulfonylphenyl)piperidin-4-yl]-1,2-oxazol-3-one?
5-[(2R,4R)-2-(4-methylsulfonylphenyl)piperidin-4-yl]-1,2-oxazol-3-one has a molecular weight of 322.39 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,4R)-2-(4-methylsulfonylphenyl)piperidin-4-yl]-1,2-oxazol-3-one is sourced from PubChem (CID 66731817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).