[(2S)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-cyclopentylpropanoate

C22H28N2O3S — CID 7751503

IUPAC[(2S)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-cyclopentylpropanoate
SMILESCCc1ccc(-c2csc(NC(=O)[C@H](C)OC(=O)CCC3CCCC3)n2)cc1
InChIInChI=1S/C22H28N2O3S/c1-3-16-8-11-18(12-9-16)19-14-28-22(23-19)24-21(26)15(2)27-20(25)13-10-17-6-4-5-7-17/h8-9,11-12,14-15,17H,3-7,10,13H2,1-2H3,(H,23,24,26)/t15-/m0/s1
InChIKeyMHEUCNUXSDQOAG-HNNXBMFYSA-N
MW400.54 g/mol
LogP5.21
Rot. Bonds8

About [(2S)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-cyclopentylpropanoate

[(2S)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-cyclopentylpropanoate (PubChem CID 7751503) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is [(2S)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-cyclopentylpropanoate.

Molecular Properties

Compound Name[(2S)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-cyclopentylpropanoate
PubChem CID7751503
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name[(2S)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-cyclopentylpropanoate
SMILESCCc1ccc(-c2csc(NC(=O)[C@H](C)OC(=O)CCC3CCCC3)n2)cc1
InChIInChI=1S/C22H28N2O3S/c1-3-16-8-11-18(12-9-16)19-14-28-22(23-19)24-21(26)15(2)27-20(25)13-10-17-6-4-5-7-17/h8-9,11-12,14-15,17H,3-7,10,13H2,1-2H3,(H,23,24,26)/t15-/m0/s1
InChIKeyMHEUCNUXSDQOAG-HNNXBMFYSA-N
XLogP5.21
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-cyclopentylpropanoate with MolForge

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Related Compounds

[(2R)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 7717492
[(2S)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-oxopentanoate
CID 8613361
[(2S)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-methoxyacetate
CID 8015338
[(2R)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-methoxyacetate
CID 8015337
[(2R)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 98419725
[1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 42900839
[(2S)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 7759920
[(2S)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 7702263
[(2S)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-ethylthiadiazole-5-carboxylate
CID 8535258
2,2-dichloro-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 4072325
[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pentanoate
CID 7790378
1-butanoyl-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide
CID 60546506

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-cyclopentylpropanoate?
The IUPAC name of [(2S)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-cyclopentylpropanoate (CID 7751503) is [(2S)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-cyclopentylpropanoate.
What is the SMILES notation for [(2S)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-cyclopentylpropanoate?
The canonical SMILES for [(2S)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-cyclopentylpropanoate is CCc1ccc(-c2csc(NC(=O)[C@H](C)OC(=O)CCC3CCCC3)n2)cc1.
What is the InChIKey of [(2S)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-cyclopentylpropanoate?
The InChIKey is MHEUCNUXSDQOAG-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-3-16-8-11-18(12-9-16)19-14-28-22(23-19)24-21(26)15(2)27-20(25)13-10-17-6-4-5-7-17/h8-9,11-12,14-15,17H,3-7,10,13H2,1-2H3,(H,23,24,26)/t15-/m0/s1.
What are the key properties of [(2S)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-cyclopentylpropanoate?
[(2S)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-cyclopentylpropanoate has a molecular weight of 400.54 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-cyclopentylpropanoate is sourced from PubChem (CID 7751503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).