3,5-dimethyl-4-(2-phenylazetidin-1-yl)sulfonyl-1,2-oxazole

C14H16N2O3S — CID 75461129

IUPAC3,5-dimethyl-4-(2-phenylazetidin-1-yl)sulfonyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCC1c1ccccc1
InChIInChI=1S/C14H16N2O3S/c1-10-14(11(2)19-15-10)20(17,18)16-9-8-13(16)12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3
InChIKeyPVWDJFCRTVQZRZ-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.43
Rot. Bonds3

About 3,5-dimethyl-4-(2-phenylazetidin-1-yl)sulfonyl-1,2-oxazole

3,5-dimethyl-4-(2-phenylazetidin-1-yl)sulfonyl-1,2-oxazole (PubChem CID 75461129) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3,5-dimethyl-4-(2-phenylazetidin-1-yl)sulfonyl-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-(2-phenylazetidin-1-yl)sulfonyl-1,2-oxazole
PubChem CID75461129
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name3,5-dimethyl-4-(2-phenylazetidin-1-yl)sulfonyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCC1c1ccccc1
InChIInChI=1S/C14H16N2O3S/c1-10-14(11(2)19-15-10)20(17,18)16-9-8-13(16)12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3
InChIKeyPVWDJFCRTVQZRZ-UHFFFAOYSA-N
XLogP2.43
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dimethyl-4-(2-pyridin-3-ylpyrrolidin-1-yl)sulfonyl-1,2-oxazole
CID 24525746
4-[2-(4-chlorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 53096247
4-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 95079293
3,5-dimethyl-4-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-1,2-oxazole
CID 94638176
3,5-dimethyl-4-(3-phenylazepan-1-yl)sulfonyl-1,2-oxazole
CID 90608649
3,5-dimethyl-4-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole
CID 94159158
4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 26545041
4-[4-(benzenesulfonyl)piperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 90589443
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
(3S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7477321
3,5-dimethyl-4-[(2S)-2-thiophen-2-ylazepan-1-yl]sulfonyl-1,2-oxazole
CID 93076643
(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 7130999

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(2-phenylazetidin-1-yl)sulfonyl-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-(2-phenylazetidin-1-yl)sulfonyl-1,2-oxazole (CID 75461129) is 3,5-dimethyl-4-(2-phenylazetidin-1-yl)sulfonyl-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-(2-phenylazetidin-1-yl)sulfonyl-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-(2-phenylazetidin-1-yl)sulfonyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1CCC1c1ccccc1.
What is the InChIKey of 3,5-dimethyl-4-(2-phenylazetidin-1-yl)sulfonyl-1,2-oxazole?
The InChIKey is PVWDJFCRTVQZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-10-14(11(2)19-15-10)20(17,18)16-9-8-13(16)12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-(2-phenylazetidin-1-yl)sulfonyl-1,2-oxazole?
3,5-dimethyl-4-(2-phenylazetidin-1-yl)sulfonyl-1,2-oxazole has a molecular weight of 292.36 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(2-phenylazetidin-1-yl)sulfonyl-1,2-oxazole is sourced from PubChem (CID 75461129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).