3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid

C30H23F3N4O5S — CID 20775972

IUPAC3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(c2ccc(OC(F)(F)F)cc2)c2nc(-c3cc(-c4ccccc4)no3)cs2)cc1
InChIInChI=1S/C30H23F3N4O5S/c31-30(32,33)41-23-12-10-22(11-13-23)37(17-19-6-8-21(9-7-19)28(40)34-15-14-27(38)39)29-35-25(18-43-29)26-16-24(36-42-26)20-4-2-1-3-5-20/h1-13,16,18H,14-15,17H2,(H,34,40)(H,38,39)
InChIKeyRRNCTIYFDCYADZ-UHFFFAOYSA-N
MW608.60 g/mol
LogP6.91
Rot. Bonds11

About 3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid (PubChem CID 20775972) has the molecular formula C30H23F3N4O5S and a molecular weight of 608.60 g/mol. Its IUPAC name is 3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid
PubChem CID20775972
Molecular FormulaC30H23F3N4O5S
Molecular Weight608.60 g/mol
Exact Mass608.13
IUPAC Name3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(c2ccc(OC(F)(F)F)cc2)c2nc(-c3cc(-c4ccccc4)no3)cs2)cc1
InChIInChI=1S/C30H23F3N4O5S/c31-30(32,33)41-23-12-10-22(11-13-23)37(17-19-6-8-21(9-7-19)28(40)34-15-14-27(38)39)29-35-25(18-43-29)26-16-24(36-42-26)20-4-2-1-3-5-20/h1-13,16,18H,14-15,17H2,(H,34,40)(H,38,39)
InChIKeyRRNCTIYFDCYADZ-UHFFFAOYSA-N
XLogP6.91
TPSA117.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.60
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(2,2,2-trifluoroethyl)anilino]methyl]benzoyl]amino]propanoic acid
CID 67489199
3-[[4-[[N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid
CID 142846203
3-[[4-[[N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid
CID 22496521
3-[[4-[[N-(4,5-diphenyl-1,3-thiazol-2-yl)-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid
CID 22496432
3-[[4-[[4-(2-aminopropan-2-yl)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid
CID 142846087
4-[[4-(trifluoromethoxy)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoic acid
CID 42637599
3-[[4-[(3-bromophenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid
CID 20775858
3-[[4-[[2-bicyclo[2.2.1]heptanyl-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 20776112
2-aminoethanol;3-[[4-[[N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid
CID 11758592
3-[[4-[(N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-propylanilino)methyl]benzoyl]amino]propanoic acid
CID 20775956
3-[[4-[(4-ethoxy-3-methylphenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid
CID 67489219
3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid;ethane
CID 142846212

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid (CID 20775972) is 3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(c2ccc(OC(F)(F)F)cc2)c2nc(-c3cc(-c4ccccc4)no3)cs2)cc1.
What is the InChIKey of 3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is RRNCTIYFDCYADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N4O5S/c31-30(32,33)41-23-12-10-22(11-13-23)37(17-19-6-8-21(9-7-19)28(40)34-15-14-27(38)39)29-35-25(18-43-29)26-16-24(36-42-26)20-4-2-1-3-5-20/h1-13,16,18H,14-15,17H2,(H,34,40)(H,38,39).
What are the key properties of 3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 608.60 g/mol, XLogP of 6.91, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20775972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).