2-[3-methyl-4-[2-[3-methyl-4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]-1,3-oxazole

C23H27NO3S — CID 162187636

IUPAC2-[3-methyl-4-[2-[3-methyl-4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]-1,3-oxazole
SMILESCc1cc(-c2ncco2)ccc1CCc1ccc(CS(=O)(=O)C(C)C)c(C)c1
InChIInChI=1S/C23H27NO3S/c1-16(2)28(25,26)15-22-8-6-19(13-17(22)3)5-7-20-9-10-21(14-18(20)4)23-24-11-12-27-23/h6,8-14,16H,5,7,15H2,1-4H3
InChIKeyXIGJFXKQIKGIMG-UHFFFAOYSA-N
MW397.54 g/mol
LogP5.07
Rot. Bonds7

About 2-[3-methyl-4-[2-[3-methyl-4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]-1,3-oxazole

2-[3-methyl-4-[2-[3-methyl-4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]-1,3-oxazole (PubChem CID 162187636) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is 2-[3-methyl-4-[2-[3-methyl-4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[3-methyl-4-[2-[3-methyl-4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]-1,3-oxazole
PubChem CID162187636
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC Name2-[3-methyl-4-[2-[3-methyl-4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]-1,3-oxazole
SMILESCc1cc(-c2ncco2)ccc1CCc1ccc(CS(=O)(=O)C(C)C)c(C)c1
InChIInChI=1S/C23H27NO3S/c1-16(2)28(25,26)15-22-8-6-19(13-17(22)3)5-7-20-9-10-21(14-18(20)4)23-24-11-12-27-23/h6,8-14,16H,5,7,15H2,1-4H3
InChIKeyXIGJFXKQIKGIMG-UHFFFAOYSA-N
XLogP5.07
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.54
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-[2-[3-methyl-4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]-1,3-oxazole?
The IUPAC name of 2-[3-methyl-4-[2-[3-methyl-4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]-1,3-oxazole (CID 162187636) is 2-[3-methyl-4-[2-[3-methyl-4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]-1,3-oxazole.
What is the SMILES notation for 2-[3-methyl-4-[2-[3-methyl-4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]-1,3-oxazole?
The canonical SMILES for 2-[3-methyl-4-[2-[3-methyl-4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]-1,3-oxazole is Cc1cc(-c2ncco2)ccc1CCc1ccc(CS(=O)(=O)C(C)C)c(C)c1.
What is the InChIKey of 2-[3-methyl-4-[2-[3-methyl-4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]-1,3-oxazole?
The InChIKey is XIGJFXKQIKGIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S/c1-16(2)28(25,26)15-22-8-6-19(13-17(22)3)5-7-20-9-10-21(14-18(20)4)23-24-11-12-27-23/h6,8-14,16H,5,7,15H2,1-4H3.
What are the key properties of 2-[3-methyl-4-[2-[3-methyl-4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]-1,3-oxazole?
2-[3-methyl-4-[2-[3-methyl-4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]-1,3-oxazole has a molecular weight of 397.54 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-[2-[3-methyl-4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]-1,3-oxazole is sourced from PubChem (CID 162187636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).