3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid;ethane

C31H34BrN3O3S — CID 142846212

IUPAC3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid;ethane
SMILESCC.CC(C)c1ccc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3ccc(Br)cc3)cs2)cc1
InChIInChI=1S/C29H28BrN3O3S.C2H6/c1-19(2)21-9-13-25(14-10-21)33(29-32-26(18-37-29)22-7-11-24(30)12-8-22)17-20-3-5-23(6-4-20)28(36)31-16-15-27(34)35;1-2/h3-14,18-19H,15-17H2,1-2H3,(H,31,36)(H,34,35);1-2H3
InChIKeyZHFSDSWNSDNCBD-UHFFFAOYSA-N
MW608.60 g/mol
LogP8.27
Rot. Bonds10

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

3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid;ethane (PubChem CID 142846212) has the molecular formula C31H34BrN3O3S and a molecular weight of 608.60 g/mol. Its IUPAC name is 3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid;ethane.

Molecular Properties

Compound Name3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid;ethane
PubChem CID142846212
Molecular FormulaC31H34BrN3O3S
Molecular Weight608.60 g/mol
Exact Mass607.15
IUPAC Name3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid;ethane
SMILESCC.CC(C)c1ccc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3ccc(Br)cc3)cs2)cc1
InChIInChI=1S/C29H28BrN3O3S.C2H6/c1-19(2)21-9-13-25(14-10-21)33(29-32-26(18-37-29)22-7-11-24(30)12-8-22)17-20-3-5-23(6-4-20)28(36)31-16-15-27(34)35;1-2/h3-14,18-19H,15-17H2,1-2H3,(H,31,36)(H,34,35);1-2H3
InChIKeyZHFSDSWNSDNCBD-UHFFFAOYSA-N
XLogP8.27
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.60
LogP ≤ 58.27
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-(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-[(3-methyl-N-[4-(4-pentylphenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid
CID 22496434
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
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-[(N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid
CID 22496509
3-[[4-[(N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-propylanilino)methyl]benzoyl]amino]propanoic acid
CID 20775956
3-[[4-[(N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-butan-2-ylanilino)methyl]benzoyl]amino]propanoic acid
CID 20776038
3-[[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(9H-fluoren-2-ylmethyl)amino]benzoyl]amino]propanoic acid
CID 22496457

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid;ethane?
The IUPAC name of 3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid;ethane (CID 142846212) is 3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid;ethane.
What is the SMILES notation for 3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid;ethane?
The canonical SMILES for 3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid;ethane is CC.CC(C)c1ccc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3ccc(Br)cc3)cs2)cc1.
What is the InChIKey of 3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid;ethane?
The InChIKey is ZHFSDSWNSDNCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrN3O3S.C2H6/c1-19(2)21-9-13-25(14-10-21)33(29-32-26(18-37-29)22-7-11-24(30)12-8-22)17-20-3-5-23(6-4-20)28(36)31-16-15-27(34)35;1-2/h3-14,18-19H,15-17H2,1-2H3,(H,31,36)(H,34,35);1-2H3.
What are the key properties of 3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid;ethane?
3-[[4-[(N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid;ethane has a molecular weight of 608.60 g/mol, XLogP of 8.27, 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-propan-2-ylanilino)methyl]benzoyl]amino]propanoic acid;ethane is sourced from PubChem (CID 142846212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).