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

C24H29ClN2O3S — CID 68704020

IUPAC5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-4-(3-pyrrolidin-1-ylpropyl)-1,3-oxazole;hydrochloride
SMILESCc1oc(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)nc1CCCN1CCCC1.Cl
InChIInChI=1S/C24H28N2O3S.ClH/c1-18-23(6-5-17-26-15-3-4-16-26)25-24(29-18)21-9-7-19(8-10-21)20-11-13-22(14-12-20)30(2,27)28;/h7-14H,3-6,15-17H2,1-2H3;1H
InChIKeyAQFZONRPZKBOCN-UHFFFAOYSA-N
MW461.03 g/mol
LogP5.17
Rot. Bonds7

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

5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-4-(3-pyrrolidin-1-ylpropyl)-1,3-oxazole;hydrochloride (PubChem CID 68704020) has the molecular formula C24H29ClN2O3S and a molecular weight of 461.03 g/mol. Its IUPAC name is 5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-4-(3-pyrrolidin-1-ylpropyl)-1,3-oxazole;hydrochloride.

Molecular Properties

Compound Name5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-4-(3-pyrrolidin-1-ylpropyl)-1,3-oxazole;hydrochloride
PubChem CID68704020
Molecular FormulaC24H29ClN2O3S
Molecular Weight461.03 g/mol
Exact Mass460.16
IUPAC Name5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-4-(3-pyrrolidin-1-ylpropyl)-1,3-oxazole;hydrochloride
SMILESCc1oc(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)nc1CCCN1CCCC1.Cl
InChIInChI=1S/C24H28N2O3S.ClH/c1-18-23(6-5-17-26-15-3-4-16-26)25-24(29-18)21-9-7-19(8-10-21)20-11-13-22(14-12-20)30(2,27)28;/h7-14H,3-6,15-17H2,1-2H3;1H
InChIKeyAQFZONRPZKBOCN-UHFFFAOYSA-N
XLogP5.17
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.03
LogP ≤ 55.17
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-4-[3-(2-methylpyrrolidin-1-yl)propyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole;hydrochloride
CID 68701715
5-methyl-4-[3-(2-methylpyrrolidin-1-yl)propyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole
CID 68700806
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-[[(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
CID 163440617
CID 163440617
2-[4-(2-methoxypyrimidin-5-yl)phenyl]-5-methyl-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole
CID 11603019
4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 20917018
5-methyl-4-[2-[(3R)-6-methylpiperidin-3-yl]ethyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole
CID 69466826

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-4-(3-pyrrolidin-1-ylpropyl)-1,3-oxazole;hydrochloride?
The IUPAC name of 5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-4-(3-pyrrolidin-1-ylpropyl)-1,3-oxazole;hydrochloride (CID 68704020) is 5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-4-(3-pyrrolidin-1-ylpropyl)-1,3-oxazole;hydrochloride.
What is the SMILES notation for 5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-4-(3-pyrrolidin-1-ylpropyl)-1,3-oxazole;hydrochloride?
The canonical SMILES for 5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-4-(3-pyrrolidin-1-ylpropyl)-1,3-oxazole;hydrochloride is Cc1oc(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)nc1CCCN1CCCC1.Cl.
What is the InChIKey of 5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-4-(3-pyrrolidin-1-ylpropyl)-1,3-oxazole;hydrochloride?
The InChIKey is AQFZONRPZKBOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S.ClH/c1-18-23(6-5-17-26-15-3-4-16-26)25-24(29-18)21-9-7-19(8-10-21)20-11-13-22(14-12-20)30(2,27)28;/h7-14H,3-6,15-17H2,1-2H3;1H.
What are the key properties of 5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-4-(3-pyrrolidin-1-ylpropyl)-1,3-oxazole;hydrochloride?
5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-4-(3-pyrrolidin-1-ylpropyl)-1,3-oxazole;hydrochloride has a molecular weight of 461.03 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-4-(3-pyrrolidin-1-ylpropyl)-1,3-oxazole;hydrochloride is sourced from PubChem (CID 68704020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).