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

C25H31ClN2O3S — CID 68701715

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

5-methyl-4-[3-(2-methylpyrrolidin-1-yl)propyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole;hydrochloride (PubChem CID 68701715) has the molecular formula C25H31ClN2O3S and a molecular weight of 475.05 g/mol. Its IUPAC name is 5-methyl-4-[3-(2-methylpyrrolidin-1-yl)propyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole;hydrochloride.

Molecular Properties

• Compound Name: 5-methyl-4-[3-(2-methylpyrrolidin-1-yl)propyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole;hydrochloride
• PubChem CID: 68701715
• Molecular Formula: C25H31ClN2O3S
• Molecular Weight: 475.05 g/mol
• Exact Mass: 474.17
• IUPAC Name: 5-methyl-4-[3-(2-methylpyrrolidin-1-yl)propyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole;hydrochloride
• SMILES: Cc1oc(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)nc1CCCN1CCCC1C.Cl
• InChI: InChI=1S/C25H30N2O3S.ClH/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;1H
• InChIKey: WCTDJSQNKDVHDS-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 63.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.05
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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;hydrochloride?

The IUPAC name of 5-methyl-4-[3-(2-methylpyrrolidin-1-yl)propyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole;hydrochloride (CID 68701715) is 5-methyl-4-[3-(2-methylpyrrolidin-1-yl)propyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole;hydrochloride.

What is the SMILES notation for 5-methyl-4-[3-(2-methylpyrrolidin-1-yl)propyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole;hydrochloride?

The canonical SMILES for 5-methyl-4-[3-(2-methylpyrrolidin-1-yl)propyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole;hydrochloride is Cc1oc(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)nc1CCCN1CCCC1C.Cl.

What is the InChIKey of 5-methyl-4-[3-(2-methylpyrrolidin-1-yl)propyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole;hydrochloride?

The InChIKey is WCTDJSQNKDVHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S.ClH/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;1H.

What are the key properties of 5-methyl-4-[3-(2-methylpyrrolidin-1-yl)propyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole;hydrochloride?

5-methyl-4-[3-(2-methylpyrrolidin-1-yl)propyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole;hydrochloride has a molecular weight of 475.05 g/mol, XLogP of 5.56, 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;hydrochloride is sourced from PubChem (CID 68701715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).