5-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole

C17H22N2O3S — CID 99929505

IUPAC5-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole
SMILESCS(=O)(=O)C[C@H]1CCCN(Cc2cc(-c3ccccc3)no2)C1
InChIInChI=1S/C17H22N2O3S/c1-23(20,21)13-14-6-5-9-19(11-14)12-16-10-17(18-22-16)15-7-3-2-4-8-15/h2-4,7-8,10,14H,5-6,9,11-13H2,1H3/t14-/m0/s1
InChIKeySTZHIAZQZCJCFF-AWEZNQCLSA-N
MW334.44 g/mol
LogP2.60
Rot. Bonds5

About 5-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole

5-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole (PubChem CID 99929505) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 5-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole.

Molecular Properties

Compound Name5-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole
PubChem CID99929505
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name5-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole
SMILESCS(=O)(=O)C[C@H]1CCCN(Cc2cc(-c3ccccc3)no2)C1
InChIInChI=1S/C17H22N2O3S/c1-23(20,21)13-14-6-5-9-19(11-14)12-16-10-17(18-22-16)15-7-3-2-4-8-15/h2-4,7-8,10,14H,5-6,9,11-13H2,1H3/t14-/m0/s1
InChIKeySTZHIAZQZCJCFF-AWEZNQCLSA-N
XLogP2.60
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-1-[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl]methanamine;hydrochloride
CID 119914598
5-[[(3S)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole
CID 99932937
[(3R,5S)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
CID 133114523
1-[4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 30760408
2-[[3-(methylsulfonylmethyl)piperidin-1-yl]methyl]quinoxaline
CID 167746759
2-[2-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 99930028
2-[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]acetyl chloride
CID 58504285
(3R)-3-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-1-sulfonamide
CID 94064692
[1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-3-yl]methanol
CID 62372265
2-methyl-3-[[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 99940385
1-[(2R)-2-[(2S)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95305012
1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-2-carbaldehyde
CID 62656794

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole?
The IUPAC name of 5-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole (CID 99929505) is 5-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole.
What is the SMILES notation for 5-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole?
The canonical SMILES for 5-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole is CS(=O)(=O)C[C@H]1CCCN(Cc2cc(-c3ccccc3)no2)C1.
What is the InChIKey of 5-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole?
The InChIKey is STZHIAZQZCJCFF-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-23(20,21)13-14-6-5-9-19(11-14)12-16-10-17(18-22-16)15-7-3-2-4-8-15/h2-4,7-8,10,14H,5-6,9,11-13H2,1H3/t14-/m0/s1.
What are the key properties of 5-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole?
5-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole has a molecular weight of 334.44 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole is sourced from PubChem (CID 99929505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).