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

C25H30N2O3S — CID 68700806

IUPAC5-methyl-4-[3-(2-methylpyrrolidin-1-yl)propyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole
SMILESCc1oc(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)nc1CCCN1CCCC1C
InChIInChI=1S/C25H30N2O3S/c1-18-6-4-16-27(18)17-5-7-24-19(2)30-25(26-24)22-10-8-20(9-11-22)21-12-14-23(15-13-21)31(3,28)29/h8-15,18H,4-7,16-17H2,1-3H3
InChIKeyVBFYLOYIIWOGKL-UHFFFAOYSA-N
MW438.59 g/mol
LogP5.14
Rot. Bonds7

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

5-methyl-4-[3-(2-methylpyrrolidin-1-yl)propyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole (PubChem CID 68700806) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is 5-methyl-4-[3-(2-methylpyrrolidin-1-yl)propyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole.

Molecular Properties

Compound Name5-methyl-4-[3-(2-methylpyrrolidin-1-yl)propyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole
PubChem CID68700806
Molecular FormulaC25H30N2O3S
Molecular Weight438.59 g/mol
Exact Mass438.20
IUPAC Name5-methyl-4-[3-(2-methylpyrrolidin-1-yl)propyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole
SMILESCc1oc(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)nc1CCCN1CCCC1C
InChIInChI=1S/C25H30N2O3S/c1-18-6-4-16-27(18)17-5-7-24-19(2)30-25(26-24)22-10-8-20(9-11-22)21-12-14-23(15-13-21)31(3,28)29/h8-15,18H,4-7,16-17H2,1-3H3
InChIKeyVBFYLOYIIWOGKL-UHFFFAOYSA-N
XLogP5.14
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-4-[3-(2-methylpyrrolidin-1-yl)propyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole;hydrochloride
CID 68701715
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
5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-4-(3-pyrrolidin-1-ylpropyl)-1,3-oxazole;hydrochloride
CID 68704020
5-methyl-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-(4-pyridin-4-ylphenyl)-1,3-oxazole
CID 58951438
5-methyl-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propyl]-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-oxazole
CID 143186014
5-methyl-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-(4-pyrimidin-5-ylphenyl)-1,3-oxazole
CID 58951472
5-methyl-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-[4-(6-methylsulfonylpyridazin-3-yl)phenyl]-1,3-oxazole
CID 58951384
4-[2-(azetidin-1-yl)ethyl]-5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole
CID 58951484
[4-[4-[5-methyl-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-oxazol-2-yl]phenyl]phenyl]methanol
CID 58951382
2-(4-butoxyphenyl)-5-methyl-4-[2-(2-methylpyrrolidin-1-yl)ethyl]-1,3-oxazole
CID 58951495
[4-[4-[5-methyl-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-oxazol-2-yl]phenyl]phenyl] carbamate
CID 68868786

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[3-(2-methylpyrrolidin-1-yl)propyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole?
The IUPAC name of 5-methyl-4-[3-(2-methylpyrrolidin-1-yl)propyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole (CID 68700806) is 5-methyl-4-[3-(2-methylpyrrolidin-1-yl)propyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole.
What is the SMILES notation for 5-methyl-4-[3-(2-methylpyrrolidin-1-yl)propyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole?
The canonical SMILES for 5-methyl-4-[3-(2-methylpyrrolidin-1-yl)propyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole is Cc1oc(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)nc1CCCN1CCCC1C.
What is the InChIKey of 5-methyl-4-[3-(2-methylpyrrolidin-1-yl)propyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole?
The InChIKey is VBFYLOYIIWOGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S/c1-18-6-4-16-27(18)17-5-7-24-19(2)30-25(26-24)22-10-8-20(9-11-22)21-12-14-23(15-13-21)31(3,28)29/h8-15,18H,4-7,16-17H2,1-3H3.
What are the key properties of 5-methyl-4-[3-(2-methylpyrrolidin-1-yl)propyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole?
5-methyl-4-[3-(2-methylpyrrolidin-1-yl)propyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole has a molecular weight of 438.59 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[3-(2-methylpyrrolidin-1-yl)propyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole is sourced from PubChem (CID 68700806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).