[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate

C22H24N2O3S2 — CID 55406446

IUPAC[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
SMILESCCCC(NC(=O)C(C)OC(=O)Cc1csc(-c2ccsc2)n1)c1ccccc1
InChIInChI=1S/C22H24N2O3S2/c1-3-7-19(16-8-5-4-6-9-16)24-21(26)15(2)27-20(25)12-18-14-29-22(23-18)17-10-11-28-13-17/h4-6,8-11,13-15,19H,3,7,12H2,1-2H3,(H,24,26)
InChIKeyGWMQZGZLWLKCFW-UHFFFAOYSA-N
MW428.58 g/mol
LogP5.00
Rot. Bonds9

About [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate

[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate (PubChem CID 55406446) has the molecular formula C22H24N2O3S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Name[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
PubChem CID55406446
Molecular FormulaC22H24N2O3S2
Molecular Weight428.58 g/mol
Exact Mass428.12
IUPAC Name[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
SMILESCCCC(NC(=O)C(C)OC(=O)Cc1csc(-c2ccsc2)n1)c1ccccc1
InChIInChI=1S/C22H24N2O3S2/c1-3-7-19(16-8-5-4-6-9-16)24-21(26)15(2)27-20(25)12-18-14-29-22(23-18)17-10-11-28-13-17/h4-6,8-11,13-15,19H,3,7,12H2,1-2H3,(H,24,26)
InChIKeyGWMQZGZLWLKCFW-UHFFFAOYSA-N
XLogP5.00
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9130807
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129884
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9130088
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129846
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129993
N-(4-phenylbutan-2-yl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 18203864
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9130241
[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9130583
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9130664
[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8568838
[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129984
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129963

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate?
The IUPAC name of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate (CID 55406446) is [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate is CCCC(NC(=O)C(C)OC(=O)Cc1csc(-c2ccsc2)n1)c1ccccc1.
What is the InChIKey of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate?
The InChIKey is GWMQZGZLWLKCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S2/c1-3-7-19(16-8-5-4-6-9-16)24-21(26)15(2)27-20(25)12-18-14-29-22(23-18)17-10-11-28-13-17/h4-6,8-11,13-15,19H,3,7,12H2,1-2H3,(H,24,26).
What are the key properties of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate?
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate has a molecular weight of 428.58 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 55406446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).