ethyl 2-[2-[5-(2,5-dimethylphenoxy)pentanoylamino]-1,3-thiazol-4-yl]acetate

C20H26N2O4S — CID 60584890

IUPACethyl 2-[2-[5-(2,5-dimethylphenoxy)pentanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CCCCOc2cc(C)ccc2C)n1
InChIInChI=1S/C20H26N2O4S/c1-4-25-19(24)12-16-13-27-20(21-16)22-18(23)7-5-6-10-26-17-11-14(2)8-9-15(17)3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,21,22,23)
InChIKeyIIMBELLUNRUBOS-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.05
Rot. Bonds10

About ethyl 2-[2-[5-(2,5-dimethylphenoxy)pentanoylamino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[5-(2,5-dimethylphenoxy)pentanoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 60584890) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is ethyl 2-[2-[5-(2,5-dimethylphenoxy)pentanoylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[5-(2,5-dimethylphenoxy)pentanoylamino]-1,3-thiazol-4-yl]acetate
PubChem CID60584890
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Nameethyl 2-[2-[5-(2,5-dimethylphenoxy)pentanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CCCCOc2cc(C)ccc2C)n1
InChIInChI=1S/C20H26N2O4S/c1-4-25-19(24)12-16-13-27-20(21-16)22-18(23)7-5-6-10-26-17-11-14(2)8-9-15(17)3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,21,22,23)
InChIKeyIIMBELLUNRUBOS-UHFFFAOYSA-N
XLogP4.05
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-1,3-thiazol-4-yl]acetate
CID 2072295
ethyl 2-[2-(3-aminopropanoylamino)-1,3-thiazol-4-yl]acetate
CID 110460282
4-(2,5-dimethylphenoxy)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]butanamide
CID 19184106
ethyl 2-[2-(3-propoxypropanoylamino)-1,3-thiazol-4-yl]acetate
CID 62715817
ethyl 2-[2-(pent-4-enoylamino)-1,3-thiazol-4-yl]acetate
CID 51106392
ethyl 2-[2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-1,3-thiazol-4-yl]acetate
CID 19237070
ethyl 2-[2-[[2-(2-propoxyphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 18129539
ethyl 2-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 2204235
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732
ethyl 2-[2-[3-(3-methoxyphenyl)propanoylamino]-1,3-thiazol-4-yl]acetate
CID 24620243
ethyl 2-[2-[3-(4-chlorophenyl)propanoylamino]-1,3-thiazol-4-yl]acetate
CID 19220870
ethyl 2-[2-[[2-(4-aminophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 110451962

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[5-(2,5-dimethylphenoxy)pentanoylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[5-(2,5-dimethylphenoxy)pentanoylamino]-1,3-thiazol-4-yl]acetate (CID 60584890) is ethyl 2-[2-[5-(2,5-dimethylphenoxy)pentanoylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[5-(2,5-dimethylphenoxy)pentanoylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[5-(2,5-dimethylphenoxy)pentanoylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CCCCOc2cc(C)ccc2C)n1.
What is the InChIKey of ethyl 2-[2-[5-(2,5-dimethylphenoxy)pentanoylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is IIMBELLUNRUBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-4-25-19(24)12-16-13-27-20(21-16)22-18(23)7-5-6-10-26-17-11-14(2)8-9-15(17)3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,21,22,23).
What are the key properties of ethyl 2-[2-[5-(2,5-dimethylphenoxy)pentanoylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[5-(2,5-dimethylphenoxy)pentanoylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 390.51 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[5-(2,5-dimethylphenoxy)pentanoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 60584890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).