4-[2-(azetidin-1-yl)ethyl]-5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole

C22H24N2O3S — CID 58951484

IUPAC4-[2-(azetidin-1-yl)ethyl]-5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole
SMILESCc1oc(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)nc1CCN1CCC1
InChIInChI=1S/C22H24N2O3S/c1-16-21(12-15-24-13-3-14-24)23-22(27-16)19-6-4-17(5-7-19)18-8-10-20(11-9-18)28(2,25)26/h4-11H,3,12-15H2,1-2H3
InChIKeyRXMCEPBQBQQZHB-UHFFFAOYSA-N
MW396.51 g/mol
LogP3.97
Rot. Bonds6

About 4-[2-(azetidin-1-yl)ethyl]-5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole

4-[2-(azetidin-1-yl)ethyl]-5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole (PubChem CID 58951484) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 4-[2-(azetidin-1-yl)ethyl]-5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-[2-(azetidin-1-yl)ethyl]-5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole
PubChem CID58951484
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name4-[2-(azetidin-1-yl)ethyl]-5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole
SMILESCc1oc(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)nc1CCN1CCC1
InChIInChI=1S/C22H24N2O3S/c1-16-21(12-15-24-13-3-14-24)23-22(27-16)19-6-4-17(5-7-19)18-8-10-20(11-9-18)28(2,25)26/h4-11H,3,12-15H2,1-2H3
InChIKeyRXMCEPBQBQQZHB-UHFFFAOYSA-N
XLogP3.97
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-4-(3-pyrrolidin-1-ylpropyl)-1,3-oxazole;hydrochloride
CID 68704020
5-methyl-2-[4-(3-methylsulfonylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole
CID 11531657
4-[2-[(2S)-2-ethyl-2-methylpyrrolidin-1-yl]ethyl]-5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole
CID 163577227
5-methyl-2-[4-(4-methylsulfinylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole
CID 11668365
5-methyl-4-[3-(2-methylpyrrolidin-1-yl)propyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole
CID 68700806
5-methyl-4-[3-(2-methylpyrrolidin-1-yl)propyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole;hydrochloride
CID 68701715
CID 163440617
CID 163440617
5-methyl-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole
CID 58951492
2-[4-(2-methoxypyrimidin-5-yl)phenyl]-5-methyl-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole
CID 11603019
5-methyl-4-[2-[(3R)-6-methylpiperidin-3-yl]ethyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole
CID 69466826
2-[4-[4-(3-fluoropropylsulfonyl)phenyl]phenyl]-5-methyl-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-oxazole;hydrochloride
CID 68703401
5-methyl-4-(2-pyrrolidin-1-ylethyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]-1,3-oxazole
CID 11676036

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azetidin-1-yl)ethyl]-5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole?
The IUPAC name of 4-[2-(azetidin-1-yl)ethyl]-5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole (CID 58951484) is 4-[2-(azetidin-1-yl)ethyl]-5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole.
What is the SMILES notation for 4-[2-(azetidin-1-yl)ethyl]-5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole?
The canonical SMILES for 4-[2-(azetidin-1-yl)ethyl]-5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole is Cc1oc(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)nc1CCN1CCC1.
What is the InChIKey of 4-[2-(azetidin-1-yl)ethyl]-5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole?
The InChIKey is RXMCEPBQBQQZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-16-21(12-15-24-13-3-14-24)23-22(27-16)19-6-4-17(5-7-19)18-8-10-20(11-9-18)28(2,25)26/h4-11H,3,12-15H2,1-2H3.
What are the key properties of 4-[2-(azetidin-1-yl)ethyl]-5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole?
4-[2-(azetidin-1-yl)ethyl]-5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole has a molecular weight of 396.51 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azetidin-1-yl)ethyl]-5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole is sourced from PubChem (CID 58951484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).