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

C32H32BrN3O3S — CID 22496497

IUPAC3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(c2ccc(C3CCCCC3)cc2)c2nc(-c3ccc(Br)cc3)cs2)cc1
InChIInChI=1S/C32H32BrN3O3S/c33-27-14-10-25(11-15-27)29-21-40-32(35-29)36(28-16-12-24(13-17-28)23-4-2-1-3-5-23)20-22-6-8-26(9-7-22)31(39)34-19-18-30(37)38/h6-17,21,23H,1-5,18-20H2,(H,34,39)(H,37,38)
InChIKeyRWXBJIISHDVFTK-UHFFFAOYSA-N
MW618.60 g/mol
LogP8.16
Rot. Bonds10

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

3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid (PubChem CID 22496497) has the molecular formula C32H32BrN3O3S and a molecular weight of 618.60 g/mol. Its IUPAC name is 3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid
PubChem CID22496497
Molecular FormulaC32H32BrN3O3S
Molecular Weight618.60 g/mol
Exact Mass617.13
IUPAC Name3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(c2ccc(C3CCCCC3)cc2)c2nc(-c3ccc(Br)cc3)cs2)cc1
InChIInChI=1S/C32H32BrN3O3S/c33-27-14-10-25(11-15-27)29-21-40-32(35-29)36(28-16-12-24(13-17-28)23-4-2-1-3-5-23)20-22-6-8-26(9-7-22)31(39)34-19-18-30(37)38/h6-17,21,23H,1-5,18-20H2,(H,34,39)(H,37,38)
InChIKeyRWXBJIISHDVFTK-UHFFFAOYSA-N
XLogP8.16
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.60
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[(N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid
CID 22496509
3-[[4-[(4-cyclohexyl-N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
CID 20776063
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-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-(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-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
CID 142846224
3-[[4-[(3-bromophenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid
CID 20775858
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-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]-(4-methylcyclohepta-1,3,6-trien-1-yl)amino]methyl]benzoyl]amino]propanoic acid;1,1,1-trifluoroethane
CID 142846064
3-[[4-[[4-(cyclohexen-1-yl)-N-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid
CID 142846060
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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid (CID 22496497) is 3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(c2ccc(C3CCCCC3)cc2)c2nc(-c3ccc(Br)cc3)cs2)cc1.
What is the InChIKey of 3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid?
The InChIKey is RWXBJIISHDVFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32BrN3O3S/c33-27-14-10-25(11-15-27)29-21-40-32(35-29)36(28-16-12-24(13-17-28)23-4-2-1-3-5-23)20-22-6-8-26(9-7-22)31(39)34-19-18-30(37)38/h6-17,21,23H,1-5,18-20H2,(H,34,39)(H,37,38).
What are the key properties of 3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid?
3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid has a molecular weight of 618.60 g/mol, XLogP of 8.16, 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-bromophenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22496497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).