ethyl 2-[2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-1,3-thiazol-4-yl]acetate

C21H28N2O4S — CID 2072295

IUPACethyl 2-[2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CCCOc2ccc(C(C)C)c(C)c2)n1
InChIInChI=1S/C21H28N2O4S/c1-5-26-20(25)12-16-13-28-21(22-16)23-19(24)7-6-10-27-17-8-9-18(14(2)3)15(4)11-17/h8-9,11,13-14H,5-7,10,12H2,1-4H3,(H,22,23,24)
InChIKeyLSFDGALEGUSLGC-UHFFFAOYSA-N
MW404.53 g/mol
LogP4.48
Rot. Bonds10

About ethyl 2-[2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 2072295) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is ethyl 2-[2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-1,3-thiazol-4-yl]acetate
PubChem CID2072295
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Nameethyl 2-[2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CCCOc2ccc(C(C)C)c(C)c2)n1
InChIInChI=1S/C21H28N2O4S/c1-5-26-20(25)12-16-13-28-21(22-16)23-19(24)7-6-10-27-17-8-9-18(14(2)3)15(4)11-17/h8-9,11,13-14H,5-7,10,12H2,1-4H3,(H,22,23,24)
InChIKeyLSFDGALEGUSLGC-UHFFFAOYSA-N
XLogP4.48
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-1,3-thiazol-4-yl]acetate
CID 19237070
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(3-methyl-4-propan-2-ylphenoxy)butanamide
CID 2072382
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(3-methyl-4-propan-2-ylphenoxy)butanamide
CID 2072321
ethyl 2-[2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]-1,3-thiazol-4-yl]acetate
CID 55595868
ethyl 2-[2-[5-(2,5-dimethylphenoxy)pentanoylamino]-1,3-thiazol-4-yl]acetate
CID 60584890
ethyl 2-[2-(3-aminopropanoylamino)-1,3-thiazol-4-yl]acetate
CID 110460282
2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]-1,3-thiazol-4-yl]acetate
CID 9155815
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 19196934
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
[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193346
ethyl 4-(4-fluorophenyl)-2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate
CID 2072403

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-1,3-thiazol-4-yl]acetate (CID 2072295) is ethyl 2-[2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CCCOc2ccc(C(C)C)c(C)c2)n1.
What is the InChIKey of ethyl 2-[2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is LSFDGALEGUSLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-5-26-20(25)12-16-13-28-21(22-16)23-19(24)7-6-10-27-17-8-9-18(14(2)3)15(4)11-17/h8-9,11,13-14H,5-7,10,12H2,1-4H3,(H,22,23,24).
What are the key properties of ethyl 2-[2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 404.53 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 2072295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).