ethyl 4-[[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoate

C18H22N2O3S — CID 37258678

IUPACethyl 4-[[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)Cc1csc(-c2ccc(C)cc2)n1
InChIInChI=1S/C18H22N2O3S/c1-3-23-17(22)5-4-10-19-16(21)11-15-12-24-18(20-15)14-8-6-13(2)7-9-14/h6-9,12H,3-5,10-11H2,1-2H3,(H,19,21)
InChIKeyYIHWUSQWRLOWNK-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.12
Rot. Bonds8

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

ethyl 4-[[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoate (PubChem CID 37258678) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is ethyl 4-[[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoate
PubChem CID37258678
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Nameethyl 4-[[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)Cc1csc(-c2ccc(C)cc2)n1
InChIInChI=1S/C18H22N2O3S/c1-3-23-17(22)5-4-10-19-16(21)11-15-12-24-18(20-15)14-8-6-13(2)7-9-14/h6-9,12H,3-5,10-11H2,1-2H3,(H,19,21)
InChIKeyYIHWUSQWRLOWNK-UHFFFAOYSA-N
XLogP3.12
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-hexyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 32646390
4-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 119170578
N-(2-amino-2-ethylbutyl)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119640329
N-[2-(diethylamino)ethyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 86906795
methyl 6-[[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]hexanoate
CID 31840507
2-[2-(4-aminophenyl)-1,3-thiazol-4-yl]-N-propylacetamide
CID 82548086
N-[2-(4-methoxyphenoxy)ethyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 24516189
2-[2-(4-aminophenyl)-1,3-thiazol-4-yl]-N-(3-hydroxypropyl)acetamide
CID 82547964
N-(3-hydroxy-4-methylpentyl)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 111461200
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-acetamidopropanoate
CID 7197599
2-[2-(4-acetamidophenyl)-1,3-thiazol-4-yl]-N-(3-methoxypropyl)acetamide
CID 110342181
ethyl 4-[(2-pyridin-4-ylacetyl)amino]butanoate
CID 64580309

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoate (CID 37258678) is ethyl 4-[[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoate is CCOC(=O)CCCNC(=O)Cc1csc(-c2ccc(C)cc2)n1.
What is the InChIKey of ethyl 4-[[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoate?
The InChIKey is YIHWUSQWRLOWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-3-23-17(22)5-4-10-19-16(21)11-15-12-24-18(20-15)14-8-6-13(2)7-9-14/h6-9,12H,3-5,10-11H2,1-2H3,(H,19,21).
What are the key properties of ethyl 4-[[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoate?
ethyl 4-[[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoate has a molecular weight of 346.45 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoate is sourced from PubChem (CID 37258678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).