ethyl 2-[2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-1,3-thiazol-4-yl]acetate

C22H30N2O4S — CID 19237070

IUPACethyl 2-[2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CCCOc2ccc(C(C)(C)CC)cc2)n1
InChIInChI=1S/C22H30N2O4S/c1-5-22(3,4)16-9-11-18(12-10-16)28-13-7-8-19(25)24-21-23-17(15-29-21)14-20(26)27-6-2/h9-12,15H,5-8,13-14H2,1-4H3,(H,23,24,25)
InChIKeyYFSIPEWXHZSPAC-UHFFFAOYSA-N
MW418.56 g/mol
LogP4.73
Rot. Bonds11

About ethyl 2-[2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 19237070) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is ethyl 2-[2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-1,3-thiazol-4-yl]acetate
PubChem CID19237070
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Nameethyl 2-[2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CCCOc2ccc(C(C)(C)CC)cc2)n1
InChIInChI=1S/C22H30N2O4S/c1-5-22(3,4)16-9-11-18(12-10-16)28-13-7-8-19(25)24-21-23-17(15-29-21)14-20(26)27-6-2/h9-12,15H,5-8,13-14H2,1-4H3,(H,23,24,25)
InChIKeyYFSIPEWXHZSPAC-UHFFFAOYSA-N
XLogP4.73
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.73
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-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

2-[2-[4-(4-tert-butylphenoxy)butanoylamino]-1,3-thiazol-4-yl]acetic acid
CID 45388130
ethyl 2-[2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-1,3-thiazol-4-yl]acetate
CID 2072295
4-[4-(2-methylbutan-2-yl)phenoxy]-N-(1,3,4-thiadiazol-2-yl)butanamide
CID 2072136
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-(3-aminopropanoylamino)-1,3-thiazol-4-yl]acetate
CID 110460282
ethyl 2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]-1,3-thiazole-4-carboxylate
CID 172634622
ethyl 2-[2-[5-(2,5-dimethylphenoxy)pentanoylamino]-1,3-thiazol-4-yl]acetate
CID 60584890
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-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19237094
ethyl 3-[4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]propanoate
CID 168624513
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-1,3-thiazol-4-yl]acetate (CID 19237070) is ethyl 2-[2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CCCOc2ccc(C(C)(C)CC)cc2)n1.
What is the InChIKey of ethyl 2-[2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is YFSIPEWXHZSPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-5-22(3,4)16-9-11-18(12-10-16)28-13-7-8-19(25)24-21-23-17(15-29-21)14-20(26)27-6-2/h9-12,15H,5-8,13-14H2,1-4H3,(H,23,24,25).
What are the key properties of ethyl 2-[2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 418.56 g/mol, XLogP of 4.73, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 19237070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).