5-methyl-2-[4-(3-methylsulfonylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole

C23H26N2O3S — CID 11531657

IUPAC5-methyl-2-[4-(3-methylsulfonylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole
SMILESCc1oc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)nc1CCN1CCCC1
InChIInChI=1S/C23H26N2O3S/c1-17-22(12-15-25-13-3-4-14-25)24-23(28-17)19-10-8-18(9-11-19)20-6-5-7-21(16-20)29(2,26)27/h5-11,16H,3-4,12-15H2,1-2H3
InChIKeyJXVAYMCUDSPCDA-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.36
Rot. Bonds6

About 5-methyl-2-[4-(3-methylsulfonylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole

5-methyl-2-[4-(3-methylsulfonylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole (PubChem CID 11531657) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 5-methyl-2-[4-(3-methylsulfonylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole.

Molecular Properties

Compound Name5-methyl-2-[4-(3-methylsulfonylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole
PubChem CID11531657
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name5-methyl-2-[4-(3-methylsulfonylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole
SMILESCc1oc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)nc1CCN1CCCC1
InChIInChI=1S/C23H26N2O3S/c1-17-22(12-15-25-13-3-4-14-25)24-23(28-17)19-10-8-18(9-11-19)20-6-5-7-21(16-20)29(2,26)27/h5-11,16H,3-4,12-15H2,1-2H3
InChIKeyJXVAYMCUDSPCDA-UHFFFAOYSA-N
XLogP4.36
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(azetidin-1-yl)ethyl]-5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole
CID 58951484
5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-4-(3-pyrrolidin-1-ylpropyl)-1,3-oxazole;hydrochloride
CID 68704020
5-methyl-4-(2-pyrrolidin-1-ylethyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]-1,3-oxazole
CID 11676036
CID 163440617
CID 163440617
5-methyl-2-[4-(4-methylsulfinylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole
CID 11668365
2-[4-(2-methoxypyrimidin-5-yl)phenyl]-5-methyl-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole
CID 11603019
4-[2-[(2S)-2-ethyl-2-methylpyrrolidin-1-yl]ethyl]-5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole
CID 163577227
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
4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 20917018
5-methyl-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole
CID 58951492
2-[4-[4-(3-fluoropropylsulfonyl)phenyl]phenyl]-5-methyl-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-oxazole;hydrochloride
CID 68703401

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-(3-methylsulfonylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole?
The IUPAC name of 5-methyl-2-[4-(3-methylsulfonylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole (CID 11531657) is 5-methyl-2-[4-(3-methylsulfonylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole.
What is the SMILES notation for 5-methyl-2-[4-(3-methylsulfonylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole?
The canonical SMILES for 5-methyl-2-[4-(3-methylsulfonylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole is Cc1oc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)nc1CCN1CCCC1.
What is the InChIKey of 5-methyl-2-[4-(3-methylsulfonylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole?
The InChIKey is JXVAYMCUDSPCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-17-22(12-15-25-13-3-4-14-25)24-23(28-17)19-10-8-18(9-11-19)20-6-5-7-21(16-20)29(2,26)27/h5-11,16H,3-4,12-15H2,1-2H3.
What are the key properties of 5-methyl-2-[4-(3-methylsulfonylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole?
5-methyl-2-[4-(3-methylsulfonylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole has a molecular weight of 410.54 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-(3-methylsulfonylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole is sourced from PubChem (CID 11531657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).