[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate

C22H28N2O4S — CID 38531804

IUPAC[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
SMILESCc1ccc(OCc2nc(CC(=O)OCC(=O)NC3CCC(C)CC3)cs2)cc1
InChIInChI=1S/C22H28N2O4S/c1-15-3-7-17(8-4-15)23-20(25)12-28-22(26)11-18-14-29-21(24-18)13-27-19-9-5-16(2)6-10-19/h5-6,9-10,14-15,17H,3-4,7-8,11-13H2,1-2H3,(H,23,25)
InChIKeyOEBQZVDMXWJUNM-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.81
Rot. Bonds8

About [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate

[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate (PubChem CID 38531804) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
PubChem CID38531804
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
SMILESCc1ccc(OCc2nc(CC(=O)OCC(=O)NC3CCC(C)CC3)cs2)cc1
InChIInChI=1S/C22H28N2O4S/c1-15-3-7-17(8-4-15)23-20(25)12-28-22(26)11-18-14-29-21(24-18)13-27-19-9-5-16(2)6-10-19/h5-6,9-10,14-15,17H,3-4,7-8,11-13H2,1-2H3,(H,23,25)
InChIKeyOEBQZVDMXWJUNM-UHFFFAOYSA-N
XLogP3.81
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-piperidin-4-ylacetamide
CID 119388318
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 26989106
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 26989096
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8815631
N-[2-(aminomethyl)cyclopentyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119603119
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-methylcyclohexyl)acetamide
CID 43320110
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 16572678
[(4S)-1,2-oxazolidin-4-yl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 122140455
N-[1-(aminomethyl)cyclopentyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 119566811
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8815676
2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-phenylacetamide
CID 17395247
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791504

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate (CID 38531804) is [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate is Cc1ccc(OCc2nc(CC(=O)OCC(=O)NC3CCC(C)CC3)cs2)cc1.
What is the InChIKey of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is OEBQZVDMXWJUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-15-3-7-17(8-4-15)23-20(25)12-28-22(26)11-18-14-29-21(24-18)13-27-19-9-5-16(2)6-10-19/h5-6,9-10,14-15,17H,3-4,7-8,11-13H2,1-2H3,(H,23,25).
What are the key properties of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate?
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 416.54 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 38531804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).