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

C23H26N2O2S — CID 11668365

IUPAC5-methyl-2-[4-(4-methylsulfinylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole
SMILESCc1oc(-c2ccc(-c3ccc(S(C)=O)cc3)cc2)nc1CCN1CCCC1
InChIInChI=1S/C23H26N2O2S/c1-17-22(13-16-25-14-3-4-15-25)24-23(27-17)20-7-5-18(6-8-20)19-9-11-21(12-10-19)28(2)26/h5-12H,3-4,13-16H2,1-2H3
InChIKeyDMBKFKXJPIAVJG-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.69
Rot. Bonds6

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

5-methyl-2-[4-(4-methylsulfinylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole (PubChem CID 11668365) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is 5-methyl-2-[4-(4-methylsulfinylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole.

Molecular Properties

Compound Name5-methyl-2-[4-(4-methylsulfinylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole
PubChem CID11668365
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name5-methyl-2-[4-(4-methylsulfinylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole
SMILESCc1oc(-c2ccc(-c3ccc(S(C)=O)cc3)cc2)nc1CCN1CCCC1
InChIInChI=1S/C23H26N2O2S/c1-17-22(13-16-25-14-3-4-15-25)24-23(27-17)20-7-5-18(6-8-20)19-9-11-21(12-10-19)28(2)26/h5-12H,3-4,13-16H2,1-2H3
InChIKeyDMBKFKXJPIAVJG-UHFFFAOYSA-N
XLogP4.69
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-(4-methylsulfinylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole?
The IUPAC name of 5-methyl-2-[4-(4-methylsulfinylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole (CID 11668365) is 5-methyl-2-[4-(4-methylsulfinylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole.
What is the SMILES notation for 5-methyl-2-[4-(4-methylsulfinylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole?
The canonical SMILES for 5-methyl-2-[4-(4-methylsulfinylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole is Cc1oc(-c2ccc(-c3ccc(S(C)=O)cc3)cc2)nc1CCN1CCCC1.
What is the InChIKey of 5-methyl-2-[4-(4-methylsulfinylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole?
The InChIKey is DMBKFKXJPIAVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-17-22(13-16-25-14-3-4-15-25)24-23(27-17)20-7-5-18(6-8-20)19-9-11-21(12-10-19)28(2)26/h5-12H,3-4,13-16H2,1-2H3.
What are the key properties of 5-methyl-2-[4-(4-methylsulfinylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole?
5-methyl-2-[4-(4-methylsulfinylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole has a molecular weight of 394.54 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-(4-methylsulfinylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole is sourced from PubChem (CID 11668365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).