2-[dimethylsulfinamoyl-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid

C23H24F3N3O5S — CID 69361212

IUPAC2-[dimethylsulfinamoyl-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid
SMILESCc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1ccc(CN(CC(=O)O)S(=O)N(C)C)cc1
InChIInChI=1S/C23H24F3N3O5S/c1-15-20(27-22(34-15)17-6-8-18(9-7-17)23(24,25)26)14-33-19-10-4-16(5-11-19)12-29(13-21(30)31)35(32)28(2)3/h4-11H,12-14H2,1-3H3,(H,30,31)
InChIKeyQRVAGLNDDAUDTI-UHFFFAOYSA-N
MW511.52 g/mol
LogP4.27
Rot. Bonds10

About 2-[dimethylsulfinamoyl-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid

2-[dimethylsulfinamoyl-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid (PubChem CID 69361212) has the molecular formula C23H24F3N3O5S and a molecular weight of 511.52 g/mol. Its IUPAC name is 2-[dimethylsulfinamoyl-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[dimethylsulfinamoyl-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid
PubChem CID69361212
Molecular FormulaC23H24F3N3O5S
Molecular Weight511.52 g/mol
Exact Mass511.14
IUPAC Name2-[dimethylsulfinamoyl-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid
SMILESCc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1ccc(CN(CC(=O)O)S(=O)N(C)C)cc1
InChIInChI=1S/C23H24F3N3O5S/c1-15-20(27-22(34-15)17-6-8-18(9-7-17)23(24,25)26)14-33-19-10-4-16(5-11-19)12-29(13-21(30)31)35(32)28(2)3/h4-11H,12-14H2,1-3H3,(H,30,31)
InChIKeyQRVAGLNDDAUDTI-UHFFFAOYSA-N
XLogP4.27
TPSA96.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.52
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[dimethylsulfamoyl-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid
CID 11504651
2-[[methyl(phenyl)sulfamoyl]-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid
CID 11505256
2-[[(4-chlorophenyl)-methylsulfamoyl]-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid
CID 11657392
2-methyl-2-[5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid
CID 11442504
1-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-one
CID 67695187
(4R)-3-[2-[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-1,3-thiazolidine-4-carboxylic acid
CID 25069944
1-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]ethanone
CID 10595616
methyl 2-ethyl-1-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]pyrrolidine-2-carboxylate
CID 25072177
ethyl 3-methyl-1-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]piperidine-3-carboxylate
CID 69172875
1-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]propan-1-one
CID 10572402
ethyl 2-[dimethylsulfamoyl-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetate
CID 69361123
2-[carboxymethyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 11189438

Frequently Asked Questions

What is the IUPAC name of 2-[dimethylsulfinamoyl-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[dimethylsulfinamoyl-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid (CID 69361212) is 2-[dimethylsulfinamoyl-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[dimethylsulfinamoyl-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[dimethylsulfinamoyl-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid is Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1ccc(CN(CC(=O)O)S(=O)N(C)C)cc1.
What is the InChIKey of 2-[dimethylsulfinamoyl-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid?
The InChIKey is QRVAGLNDDAUDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O5S/c1-15-20(27-22(34-15)17-6-8-18(9-7-17)23(24,25)26)14-33-19-10-4-16(5-11-19)12-29(13-21(30)31)35(32)28(2)3/h4-11H,12-14H2,1-3H3,(H,30,31).
What are the key properties of 2-[dimethylsulfinamoyl-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid?
2-[dimethylsulfinamoyl-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid has a molecular weight of 511.52 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethylsulfinamoyl-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 69361212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).