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

C17H16N4O4S — CID 87311038

IUPAC3-benzyl-4-[[4-(4-methyl-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESCc1nonc1-c1csc(NC(=O)C(CC(=O)O)Cc2ccccc2)n1
InChIInChI=1S/C17H16N4O4S/c1-10-15(21-25-20-10)13-9-26-17(18-13)19-16(24)12(8-14(22)23)7-11-5-3-2-4-6-11/h2-6,9,12H,7-8H2,1H3,(H,22,23)(H,18,19,24)
InChIKeyABQQBAFLKYMCRK-UHFFFAOYSA-N
MW372.41 g/mol
LogP2.77
Rot. Bonds7

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

3-benzyl-4-[[4-(4-methyl-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (PubChem CID 87311038) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is 3-benzyl-4-[[4-(4-methyl-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-benzyl-4-[[4-(4-methyl-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
PubChem CID87311038
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC Name3-benzyl-4-[[4-(4-methyl-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESCc1nonc1-c1csc(NC(=O)C(CC(=O)O)Cc2ccccc2)n1
InChIInChI=1S/C17H16N4O4S/c1-10-15(21-25-20-10)13-9-26-17(18-13)19-16(24)12(8-14(22)23)7-11-5-3-2-4-6-11/h2-6,9,12H,7-8H2,1H3,(H,22,23)(H,18,19,24)
InChIKeyABQQBAFLKYMCRK-UHFFFAOYSA-N
XLogP2.77
TPSA118.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-benzyl-4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 75181330
(3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 46234570
3-benzyl-4-[[4-[(2-chlorophenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 75992807
4-anilino-3-benzyl-4-oxobutanoic acid
CID 2909283
4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid
CID 75180787
2-benzyl-3-ethoxy-3-oxopropanoic acid;2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoic acid;diethyl 2-benzylpropanedioate;ethyl 2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoate
CID 159260625
(3R)-3-benzyl-4-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;(3R)-3-benzyl-4-[methyl-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 87391069
N-[4-(4-amino-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-yl]-2-anilinoacetamide
CID 11652600
(3S)-4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 761482
4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 2853882
N-[(2S)-1-oxo-3-phenyl-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]furan-2-carboxamide
CID 41097129
2-amino-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 139386677

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[[4-(4-methyl-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-benzyl-4-[[4-(4-methyl-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (CID 87311038) is 3-benzyl-4-[[4-(4-methyl-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-benzyl-4-[[4-(4-methyl-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-benzyl-4-[[4-(4-methyl-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is Cc1nonc1-c1csc(NC(=O)C(CC(=O)O)Cc2ccccc2)n1.
What is the InChIKey of 3-benzyl-4-[[4-(4-methyl-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is ABQQBAFLKYMCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-10-15(21-25-20-10)13-9-26-17(18-13)19-16(24)12(8-14(22)23)7-11-5-3-2-4-6-11/h2-6,9,12H,7-8H2,1H3,(H,22,23)(H,18,19,24).
What are the key properties of 3-benzyl-4-[[4-(4-methyl-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
3-benzyl-4-[[4-(4-methyl-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 372.41 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[[4-(4-methyl-1,2,5-oxadiazol-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 87311038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).