3-[[4-[(N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid

C36H41N3O3S — CID 22496509

IUPAC3-[[4-[(N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(-c2csc(N(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(C4CCCCC4)cc3)n2)cc1
InChIInChI=1S/C36H41N3O3S/c1-36(2,3)30-17-13-28(14-18-30)32-24-43-35(38-32)39(31-19-15-27(16-20-31)26-7-5-4-6-8-26)23-25-9-11-29(12-10-25)34(42)37-22-21-33(40)41/h9-20,24,26H,4-8,21-23H2,1-3H3,(H,37,42)(H,40,41)
InChIKeyADWTVXZABJABKV-UHFFFAOYSA-N
MW595.81 g/mol
LogP8.70
Rot. Bonds10

About 3-[[4-[(N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid

3-[[4-[(N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid (PubChem CID 22496509) has the molecular formula C36H41N3O3S and a molecular weight of 595.81 g/mol. Its IUPAC name is 3-[[4-[(N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid
PubChem CID22496509
Molecular FormulaC36H41N3O3S
Molecular Weight595.81 g/mol
Exact Mass595.29
IUPAC Name3-[[4-[(N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(-c2csc(N(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(C4CCCCC4)cc3)n2)cc1
InChIInChI=1S/C36H41N3O3S/c1-36(2,3)30-17-13-28(14-18-30)32-24-43-35(38-32)39(31-19-15-27(16-20-31)26-7-5-4-6-8-26)23-25-9-11-29(12-10-25)34(42)37-22-21-33(40)41/h9-20,24,26H,4-8,21-23H2,1-3H3,(H,37,42)(H,40,41)
InChIKeyADWTVXZABJABKV-UHFFFAOYSA-N
XLogP8.70
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.81
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid
CID 22496497
3-[[4-[(4-cyclohexyl-N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
CID 20776063
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-[(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
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-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid
CID 142846203
3-[[4-[[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-(2,3-dihydro-1H-inden-5-yl)amino]methyl]benzoyl]amino]propanoic acid
CID 20776001
3-[[4-[(3-bromophenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid
CID 20775858
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-[(5-tert-butyl-1,3-benzothiazol-2-yl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid
CID 20637063

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid (CID 22496509) is 3-[[4-[(N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid is CC(C)(C)c1ccc(-c2csc(N(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(C4CCCCC4)cc3)n2)cc1.
What is the InChIKey of 3-[[4-[(N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid?
The InChIKey is ADWTVXZABJABKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O3S/c1-36(2,3)30-17-13-28(14-18-30)32-24-43-35(38-32)39(31-19-15-27(16-20-31)26-7-5-4-6-8-26)23-25-9-11-29(12-10-25)34(42)37-22-21-33(40)41/h9-20,24,26H,4-8,21-23H2,1-3H3,(H,37,42)(H,40,41).
What are the key properties of 3-[[4-[(N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid?
3-[[4-[(N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid has a molecular weight of 595.81 g/mol, XLogP of 8.70, 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-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22496509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).