4-[(5-benzyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid

C14H14N2O3S — CID 27407164

IUPAC4-[(5-benzyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ncc(Cc2ccccc2)s1
InChIInChI=1S/C14H14N2O3S/c17-12(6-7-13(18)19)16-14-15-9-11(20-14)8-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,18,19)(H,15,16,17)
InChIKeyCUQBAUUAUGSFNW-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.54
Rot. Bonds6

About 4-[(5-benzyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid

4-[(5-benzyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid (PubChem CID 27407164) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 4-[(5-benzyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(5-benzyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
PubChem CID27407164
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name4-[(5-benzyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ncc(Cc2ccccc2)s1
InChIInChI=1S/C14H14N2O3S/c17-12(6-7-13(18)19)16-14-15-9-11(20-14)8-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,18,19)(H,15,16,17)
InChIKeyCUQBAUUAUGSFNW-UHFFFAOYSA-N
XLogP2.54
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 27407172
4-amino-N-(5-benzyl-1,3-thiazol-2-yl)pentanamide;hydrochloride
CID 120559194
N-(5-benzyl-1,3-thiazol-2-yl)-3-(5-ethylfuran-2-yl)propanamide
CID 1095925
3-phenyl-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]propanamide
CID 88549049
N-(5-benzyl-1,3-thiazol-2-yl)-2-(2,6-dimethylanilino)acetamide
CID 2240018
N-(5-benzyl-1,3-thiazol-2-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 17459661
N-(5-benzyl-1,3-thiazol-2-yl)-2-(2-methylphenoxy)acetamide
CID 23760784
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-benzyl-1,3-thiazol-2-yl)propanamide
CID 8916094
N-(5-benzyl-1,3-thiazol-2-yl)-2-(2-nitrophenyl)acetamide
CID 37035145
4-oxo-4-phenyl-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]butanamide
CID 37038090
N-(5-benzyl-1,3-thiazol-2-yl)-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanamide
CID 16599674
N-(5-benzyl-1,3-thiazol-2-yl)-3-[5-(4-fluorophenyl)furan-2-yl]propanamide
CID 17015011

Frequently Asked Questions

What is the IUPAC name of 4-[(5-benzyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(5-benzyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid (CID 27407164) is 4-[(5-benzyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(5-benzyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(5-benzyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ncc(Cc2ccccc2)s1.
What is the InChIKey of 4-[(5-benzyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is CUQBAUUAUGSFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c17-12(6-7-13(18)19)16-14-15-9-11(20-14)8-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,18,19)(H,15,16,17).
What are the key properties of 4-[(5-benzyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid?
4-[(5-benzyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 290.34 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-benzyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 27407164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).