2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid

C27H22F2N2O5S — CID 118872858

IUPAC2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid
SMILESCSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(CC(=O)O)Cc3cnco3)c2)cc1
InChIInChI=1S/C27H22F2N2O5S/c1-37-25-11-24(29)23(28)10-22(25)18-5-7-20(8-6-18)35-15-17-3-2-4-19(9-17)27(34)31(14-26(32)33)13-21-12-30-16-36-21/h2-12,16H,13-15H2,1H3,(H,32,33)
InChIKeyNHCVCMDBCIRBTR-UHFFFAOYSA-N
MW524.55 g/mol
LogP5.65
Rot. Bonds10

About 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid

2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid (PubChem CID 118872858) has the molecular formula C27H22F2N2O5S and a molecular weight of 524.55 g/mol. Its IUPAC name is 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid
PubChem CID118872858
Molecular FormulaC27H22F2N2O5S
Molecular Weight524.55 g/mol
Exact Mass524.12
IUPAC Name2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid
SMILESCSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(CC(=O)O)Cc3cnco3)c2)cc1
InChIInChI=1S/C27H22F2N2O5S/c1-37-25-11-24(29)23(28)10-22(25)18-5-7-20(8-6-18)35-15-17-3-2-4-19(9-17)27(34)31(14-26(32)33)13-21-12-30-16-36-21/h2-12,16H,13-15H2,1H3,(H,32,33)
InChIKeyNHCVCMDBCIRBTR-UHFFFAOYSA-N
XLogP5.65
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.55
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid with MolForge

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Related Compounds

2-[(2-amino-2-oxoethyl)-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
CID 118872754
2-[2-(diethylamino)ethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
CID 118872662
ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(pyridin-3-ylmethyl)amino]acetate
CID 118872920
ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-4-ylmethyl)amino]acetate
CID 118872926
2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(piperidin-3-ylmethyl)amino]acetic acid
CID 118872893
2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-piperidin-4-ylamino]acetic acid
CID 118872747
3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]-N-[2-(methoxyamino)-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 86305439
benzyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(1,2,4-triazol-1-yl)ethyl]amino]acetate
CID 118872895
ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-sulfamoylethyl)amino]acetate
CID 118872917
[2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(methylamino)ethyl]amino]acetyl] 2,2,2-trifluoroacetate
CID 118872714
2-[[1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]phenyl]-3-methoxy-1-oxobutan-2-yl]amino]acetic acid
CID 118872790
[2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-pyrrolidin-1-ylethyl)amino]acetyl] 2,2,2-trifluoroacetate
CID 118872639

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid (CID 118872858) is 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid is CSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(CC(=O)O)Cc3cnco3)c2)cc1.
What is the InChIKey of 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid?
The InChIKey is NHCVCMDBCIRBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2O5S/c1-37-25-11-24(29)23(28)10-22(25)18-5-7-20(8-6-18)35-15-17-3-2-4-19(9-17)27(34)31(14-26(32)33)13-21-12-30-16-36-21/h2-12,16H,13-15H2,1H3,(H,32,33).
What are the key properties of 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid?
2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid has a molecular weight of 524.55 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid is sourced from PubChem (CID 118872858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).