3-[[4-[(N-(4,5-diphenyl-1,3-thiazol-2-yl)-3,4-dimethylanilino)methyl]benzoyl]amino]propanoic acid

C34H31N3O3S — CID 20775849

IUPAC3-[[4-[(N-(4,5-diphenyl-1,3-thiazol-2-yl)-3,4-dimethylanilino)methyl]benzoyl]amino]propanoic acid
SMILESCc1ccc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1C
InChIInChI=1S/C34H31N3O3S/c1-23-13-18-29(21-24(23)2)37(22-25-14-16-28(17-15-25)33(40)35-20-19-30(38)39)34-36-31(26-9-5-3-6-10-26)32(41-34)27-11-7-4-8-12-27/h3-18,21H,19-20,22H2,1-2H3,(H,35,40)(H,38,39)
InChIKeyQGYFISKIMBPSBX-UHFFFAOYSA-N
MW561.71 g/mol
LogP7.64
Rot. Bonds10

About 3-[[4-[(N-(4,5-diphenyl-1,3-thiazol-2-yl)-3,4-dimethylanilino)methyl]benzoyl]amino]propanoic acid

3-[[4-[(N-(4,5-diphenyl-1,3-thiazol-2-yl)-3,4-dimethylanilino)methyl]benzoyl]amino]propanoic acid (PubChem CID 20775849) has the molecular formula C34H31N3O3S and a molecular weight of 561.71 g/mol. Its IUPAC name is 3-[[4-[(N-(4,5-diphenyl-1,3-thiazol-2-yl)-3,4-dimethylanilino)methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(N-(4,5-diphenyl-1,3-thiazol-2-yl)-3,4-dimethylanilino)methyl]benzoyl]amino]propanoic acid
PubChem CID20775849
Molecular FormulaC34H31N3O3S
Molecular Weight561.71 g/mol
Exact Mass561.21
IUPAC Name3-[[4-[(N-(4,5-diphenyl-1,3-thiazol-2-yl)-3,4-dimethylanilino)methyl]benzoyl]amino]propanoic acid
SMILESCc1ccc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1C
InChIInChI=1S/C34H31N3O3S/c1-23-13-18-29(21-24(23)2)37(22-25-14-16-28(17-15-25)33(40)35-20-19-30(38)39)34-36-31(26-9-5-3-6-10-26)32(41-34)27-11-7-4-8-12-27/h3-18,21H,19-20,22H2,1-2H3,(H,35,40)(H,38,39)
InChIKeyQGYFISKIMBPSBX-UHFFFAOYSA-N
XLogP7.64
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.71
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[[N-(4,5-diphenyl-1,3-thiazol-2-yl)-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid
CID 22496432
3-[[4-[(N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-ethenylanilino)methyl]benzoyl]amino]propanoic acid
CID 22496468
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-[(3-methyl-N-[4-(4-pentylphenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid
CID 22496434
3-[[4-[(N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-propylanilino)methyl]benzoyl]amino]propanoic acid
CID 20775956
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
3-[[4-[[[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid
CID 20775938
3-[[4-[(4-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
CID 142846224
3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid;ethane
CID 142846212
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
3-[[4-[(4-cyclohexyl-N-[4-(5-methyl-3-phenyl-2-azabicyclo[4.1.0]hepta-2,4,6-trien-4-yl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
CID 142846188
3-[[4-[[(3,4-dimethylphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid
CID 20770309

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(N-(4,5-diphenyl-1,3-thiazol-2-yl)-3,4-dimethylanilino)methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(N-(4,5-diphenyl-1,3-thiazol-2-yl)-3,4-dimethylanilino)methyl]benzoyl]amino]propanoic acid (CID 20775849) is 3-[[4-[(N-(4,5-diphenyl-1,3-thiazol-2-yl)-3,4-dimethylanilino)methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(N-(4,5-diphenyl-1,3-thiazol-2-yl)-3,4-dimethylanilino)methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(N-(4,5-diphenyl-1,3-thiazol-2-yl)-3,4-dimethylanilino)methyl]benzoyl]amino]propanoic acid is Cc1ccc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1C.
What is the InChIKey of 3-[[4-[(N-(4,5-diphenyl-1,3-thiazol-2-yl)-3,4-dimethylanilino)methyl]benzoyl]amino]propanoic acid?
The InChIKey is QGYFISKIMBPSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O3S/c1-23-13-18-29(21-24(23)2)37(22-25-14-16-28(17-15-25)33(40)35-20-19-30(38)39)34-36-31(26-9-5-3-6-10-26)32(41-34)27-11-7-4-8-12-27/h3-18,21H,19-20,22H2,1-2H3,(H,35,40)(H,38,39).
What are the key properties of 3-[[4-[(N-(4,5-diphenyl-1,3-thiazol-2-yl)-3,4-dimethylanilino)methyl]benzoyl]amino]propanoic acid?
3-[[4-[(N-(4,5-diphenyl-1,3-thiazol-2-yl)-3,4-dimethylanilino)methyl]benzoyl]amino]propanoic acid has a molecular weight of 561.71 g/mol, XLogP of 7.64, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(N-(4,5-diphenyl-1,3-thiazol-2-yl)-3,4-dimethylanilino)methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20775849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).