ethyl 2-[4-[[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoate

C28H34N2O4S — CID 10206899

IUPACethyl 2-[4-[[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CNC(=O)c2sc(-c3ccc(C(C)(C)C)cc3)nc2C)cc1
InChIInChI=1S/C28H34N2O4S/c1-8-33-26(32)28(6,7)34-22-15-9-19(10-16-22)17-29-24(31)23-18(2)30-25(35-23)20-11-13-21(14-12-20)27(3,4)5/h9-16H,8,17H2,1-7H3,(H,29,31)
InChIKeyMOKYNPWPMRKARS-UHFFFAOYSA-N
MW494.66 g/mol
LogP6.07
Rot. Bonds8

About ethyl 2-[4-[[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoate

ethyl 2-[4-[[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoate (PubChem CID 10206899) has the molecular formula C28H34N2O4S and a molecular weight of 494.66 g/mol. Its IUPAC name is ethyl 2-[4-[[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoate
PubChem CID10206899
Molecular FormulaC28H34N2O4S
Molecular Weight494.66 g/mol
Exact Mass494.22
IUPAC Nameethyl 2-[4-[[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CNC(=O)c2sc(-c3ccc(C(C)(C)C)cc3)nc2C)cc1
InChIInChI=1S/C28H34N2O4S/c1-8-33-26(32)28(6,7)34-22-15-9-19(10-16-22)17-29-24(31)23-18(2)30-25(35-23)20-11-13-21(14-12-20)27(3,4)5/h9-16H,8,17H2,1-7H3,(H,29,31)
InChIKeyMOKYNPWPMRKARS-UHFFFAOYSA-N
XLogP6.07
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-[[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoate with MolForge

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Related Compounds

ethyl 2-methyl-2-[4-[[methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoate
CID 10164953
ethyl 2-methyl-2-[2-methyl-4-[[[4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoate;ethyl 2-methyl-2-[2-methyl-4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoate;ethyl 2-methyl-2-[4-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]methyl]phenoxy]propanoate;2-methyl-2-[2-methyl-4-[[[4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid;2-methyl-2-[2-methyl-4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 173258990
2-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 9400718
N-(2-amino-2-methylpropyl)-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 119625993
2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbohydrazide
CID 82427094
2-(4-methoxyphenyl)-4-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 24550651
2-methyl-2-[4-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 10116561
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
2-[4-[[[2-[3-fluoro-2-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid
CID 18669427
2-(4-ethylphenyl)-N-[2-(4-methoxyphenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 16562673
2-(2-hydrazinyl-2-oxoethyl)-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 122172016
5-(4-ethylphenyl)-4-methyl-N-[[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-1,3-thiazole-2-carboxamide
CID 58778312

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoate (CID 10206899) is ethyl 2-[4-[[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(CNC(=O)c2sc(-c3ccc(C(C)(C)C)cc3)nc2C)cc1.
What is the InChIKey of ethyl 2-[4-[[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoate?
The InChIKey is MOKYNPWPMRKARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4S/c1-8-33-26(32)28(6,7)34-22-15-9-19(10-16-22)17-29-24(31)23-18(2)30-25(35-23)20-11-13-21(14-12-20)27(3,4)5/h9-16H,8,17H2,1-7H3,(H,29,31).
What are the key properties of ethyl 2-[4-[[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoate?
ethyl 2-[4-[[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoate has a molecular weight of 494.66 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 10206899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).