ethyl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-phenylpropanoate

C23H24N2O3S — CID 48588024

IUPACethyl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)CC(NC(=O)Cc1csc(Cc2ccccc2)n1)c1ccccc1
InChIInChI=1S/C23H24N2O3S/c1-2-28-23(27)15-20(18-11-7-4-8-12-18)25-21(26)14-19-16-29-22(24-19)13-17-9-5-3-6-10-17/h3-12,16,20H,2,13-15H2,1H3,(H,25,26)
InChIKeyLZNJAFARWWQWIH-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.09
Rot. Bonds9

About ethyl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-phenylpropanoate

ethyl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-phenylpropanoate (PubChem CID 48588024) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is ethyl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-phenylpropanoate
PubChem CID48588024
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Nameethyl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)CC(NC(=O)Cc1csc(Cc2ccccc2)n1)c1ccccc1
InChIInChI=1S/C23H24N2O3S/c1-2-28-23(27)15-20(18-11-7-4-8-12-18)25-21(26)14-19-16-29-22(24-19)13-17-9-5-3-6-10-17/h3-12,16,20H,2,13-15H2,1H3,(H,25,26)
InChIKeyLZNJAFARWWQWIH-UHFFFAOYSA-N
XLogP4.09
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 55649828
2-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 119225580
propan-2-yl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55649399
N-(1-aminohexan-2-yl)-2-(2-benzyl-1,3-thiazol-4-yl)acetamide
CID 119666140
N'-[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]-4-ethoxybenzohydrazide
CID 38710487
N-(2-aminoethyl)-2-(2-benzyl-1,3-thiazol-4-yl)acetamide
CID 119383166
2-(2-benzyl-1,3-thiazol-4-yl)-N-[(2R)-2-hydroxy-2-phenylpropyl]acetamide
CID 95769499
2-(2-amino-1,3-thiazol-4-yl)-N-(2-hydroxy-1-phenylethyl)acetamide
CID 63183740
methyl 3-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-(4-chlorophenyl)propanoate
CID 134041540
3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-(oxan-4-yl)propanamide
CID 126775870
ethyl 3-(4-methylphenyl)-3-(3-phenylpropanoylamino)propanoate
CID 5010923
ethyl 2-[2-(benzylamino)-1,3-thiazol-4-yl]acetate
CID 1132760

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-phenylpropanoate (CID 48588024) is ethyl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-phenylpropanoate is CCOC(=O)CC(NC(=O)Cc1csc(Cc2ccccc2)n1)c1ccccc1.
What is the InChIKey of ethyl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-phenylpropanoate?
The InChIKey is LZNJAFARWWQWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-2-28-23(27)15-20(18-11-7-4-8-12-18)25-21(26)14-19-16-29-22(24-19)13-17-9-5-3-6-10-17/h3-12,16,20H,2,13-15H2,1H3,(H,25,26).
What are the key properties of ethyl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-phenylpropanoate?
ethyl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 408.52 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 48588024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).