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

C26H32N2O3S — CID 163577227

IUPAC4-[2-[(2S)-2-ethyl-2-methylpyrrolidin-1-yl]ethyl]-5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole
SMILESCC[C@@]1(C)CCCN1CCc1nc(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)oc1C
InChIInChI=1S/C26H32N2O3S/c1-5-26(3)16-6-17-28(26)18-15-24-19(2)31-25(27-24)22-9-7-20(8-10-22)21-11-13-23(14-12-21)32(4,29)30/h7-14H,5-6,15-18H2,1-4H3/t26-/m0/s1
InChIKeyGENDSMHLDYDKNE-SANMLTNESA-N
MW452.62 g/mol
LogP5.53
Rot. Bonds7

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

4-[2-[(2S)-2-ethyl-2-methylpyrrolidin-1-yl]ethyl]-5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole (PubChem CID 163577227) has the molecular formula C26H32N2O3S and a molecular weight of 452.62 g/mol. Its IUPAC name is 4-[2-[(2S)-2-ethyl-2-methylpyrrolidin-1-yl]ethyl]-5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-[2-[(2S)-2-ethyl-2-methylpyrrolidin-1-yl]ethyl]-5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole
PubChem CID163577227
Molecular FormulaC26H32N2O3S
Molecular Weight452.62 g/mol
Exact Mass452.21
IUPAC Name4-[2-[(2S)-2-ethyl-2-methylpyrrolidin-1-yl]ethyl]-5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole
SMILESCC[C@@]1(C)CCCN1CCc1nc(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)oc1C
InChIInChI=1S/C26H32N2O3S/c1-5-26(3)16-6-17-28(26)18-15-24-19(2)31-25(27-24)22-9-7-20(8-10-22)21-11-13-23(14-12-21)32(4,29)30/h7-14H,5-6,15-18H2,1-4H3/t26-/m0/s1
InChIKeyGENDSMHLDYDKNE-SANMLTNESA-N
XLogP5.53
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-2-ethyl-2-methylpyrrolidin-1-yl]ethyl]-5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole?
The IUPAC name of 4-[2-[(2S)-2-ethyl-2-methylpyrrolidin-1-yl]ethyl]-5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole (CID 163577227) is 4-[2-[(2S)-2-ethyl-2-methylpyrrolidin-1-yl]ethyl]-5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole.
What is the SMILES notation for 4-[2-[(2S)-2-ethyl-2-methylpyrrolidin-1-yl]ethyl]-5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole?
The canonical SMILES for 4-[2-[(2S)-2-ethyl-2-methylpyrrolidin-1-yl]ethyl]-5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole is CC[C@@]1(C)CCCN1CCc1nc(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)oc1C.
What is the InChIKey of 4-[2-[(2S)-2-ethyl-2-methylpyrrolidin-1-yl]ethyl]-5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole?
The InChIKey is GENDSMHLDYDKNE-SANMLTNESA-N. The full InChI is InChI=1S/C26H32N2O3S/c1-5-26(3)16-6-17-28(26)18-15-24-19(2)31-25(27-24)22-9-7-20(8-10-22)21-11-13-23(14-12-21)32(4,29)30/h7-14H,5-6,15-18H2,1-4H3/t26-/m0/s1.
What are the key properties of 4-[2-[(2S)-2-ethyl-2-methylpyrrolidin-1-yl]ethyl]-5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole?
4-[2-[(2S)-2-ethyl-2-methylpyrrolidin-1-yl]ethyl]-5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole has a molecular weight of 452.62 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S)-2-ethyl-2-methylpyrrolidin-1-yl]ethyl]-5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole is sourced from PubChem (CID 163577227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).