3-benzyl-4-[[4-[2-(4-cyanophenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

C28H23N3O3S — CID 67209530

IUPAC3-benzyl-4-[[4-[2-(4-cyanophenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2-c2ccc(C#N)cc2)cs1
InChIInChI=1S/C28H23N3O3S/c1-31(27(34)22(16-26(32)33)15-19-7-3-2-4-8-19)28-30-25(18-35-28)24-10-6-5-9-23(24)21-13-11-20(17-29)12-14-21/h2-14,18,22H,15-16H2,1H3,(H,32,33)
InChIKeyAFOXFUXCGATYRY-UHFFFAOYSA-N
MW481.58 g/mol
LogP5.65
Rot. Bonds8

About 3-benzyl-4-[[4-[2-(4-cyanophenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

3-benzyl-4-[[4-[2-(4-cyanophenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (PubChem CID 67209530) has the molecular formula C28H23N3O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is 3-benzyl-4-[[4-[2-(4-cyanophenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-benzyl-4-[[4-[2-(4-cyanophenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
PubChem CID67209530
Molecular FormulaC28H23N3O3S
Molecular Weight481.58 g/mol
Exact Mass481.15
IUPAC Name3-benzyl-4-[[4-[2-(4-cyanophenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2-c2ccc(C#N)cc2)cs1
InChIInChI=1S/C28H23N3O3S/c1-31(27(34)22(16-26(32)33)15-19-7-3-2-4-8-19)28-30-25(18-35-28)24-10-6-5-9-23(24)21-13-11-20(17-29)12-14-21/h2-14,18,22H,15-16H2,1H3,(H,32,33)
InChIKeyAFOXFUXCGATYRY-UHFFFAOYSA-N
XLogP5.65
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[[4-[2-(4-cyanophenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The IUPAC name of 3-benzyl-4-[[4-[2-(4-cyanophenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (CID 67209530) is 3-benzyl-4-[[4-[2-(4-cyanophenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-benzyl-4-[[4-[2-(4-cyanophenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-benzyl-4-[[4-[2-(4-cyanophenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is CN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2-c2ccc(C#N)cc2)cs1.
What is the InChIKey of 3-benzyl-4-[[4-[2-(4-cyanophenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The InChIKey is AFOXFUXCGATYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O3S/c1-31(27(34)22(16-26(32)33)15-19-7-3-2-4-8-19)28-30-25(18-35-28)24-10-6-5-9-23(24)21-13-11-20(17-29)12-14-21/h2-14,18,22H,15-16H2,1H3,(H,32,33).
What are the key properties of 3-benzyl-4-[[4-[2-(4-cyanophenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
3-benzyl-4-[[4-[2-(4-cyanophenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid has a molecular weight of 481.58 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[[4-[2-(4-cyanophenyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 67209530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).