methyl 2-[4-[2-[[2-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]ethyl]phenoxy]acetate

C17H22N2O4S — CID 19974177

IUPACmethyl 2-[4-[2-[[2-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]ethyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CCNCC(O)c2csc(C)n2)cc1
InChIInChI=1S/C17H22N2O4S/c1-12-19-15(11-24-12)16(20)9-18-8-7-13-3-5-14(6-4-13)23-10-17(21)22-2/h3-6,11,16,18,20H,7-10H2,1-2H3
InChIKeyXFMHJSGHWTURQW-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.87
Rot. Bonds9

About methyl 2-[4-[2-[[2-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]ethyl]phenoxy]acetate

methyl 2-[4-[2-[[2-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]ethyl]phenoxy]acetate (PubChem CID 19974177) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is methyl 2-[4-[2-[[2-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]ethyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[[2-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]ethyl]phenoxy]acetate
PubChem CID19974177
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Namemethyl 2-[4-[2-[[2-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]ethyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CCNCC(O)c2csc(C)n2)cc1
InChIInChI=1S/C17H22N2O4S/c1-12-19-15(11-24-12)16(20)9-18-8-7-13-3-5-14(6-4-13)23-10-17(21)22-2/h3-6,11,16,18,20H,7-10H2,1-2H3
InChIKeyXFMHJSGHWTURQW-UHFFFAOYSA-N
XLogP1.87
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[1-[[2-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)ethyl]-methylamino]propan-2-yl]phenoxy]acetate
CID 67936112
methyl 2-[4-[1-[[2-hydroxy-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]amino]propan-2-yl]phenoxy]acetate
CID 67935943
methyl 2-[4-[1-[[2-(2-chloro-1,3-thiazol-4-yl)-2-hydroxyethyl]amino]propan-2-yl]phenoxy]acetate
CID 67936228
methyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
CID 90768243
methyl 3-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]butanoate
CID 115123423
methyl 2-(4-propylphenoxy)acetate
CID 19911850
methyl 2-[4-[2-[[2-hydroxy-2-(2-piperidin-1-yl-1,3-thiazol-4-yl)ethyl]amino]propyl]phenoxy]acetate
CID 19974348
methyl 2-[4-[2-[[2-hydroxy-2-(1,3-thiazol-4-yl)ethyl]amino]propyl]phenoxy]acetate
CID 19974207
methyl 2-[4-(2-aminoethyl)phenoxy]acetate
CID 15674417
2-(4-methoxyphenyl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 108737207
2-[4-[2-[[2-methoxy-2-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]propyl]phenoxy]-N-methylacetamide
CID 19974161
methyl 2-[4-[2-[[1-hydroxy-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethyl]phenoxy]acetate
CID 19974196

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[[2-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]ethyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-[[2-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]ethyl]phenoxy]acetate (CID 19974177) is methyl 2-[4-[2-[[2-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]ethyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-[[2-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]ethyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-[[2-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]ethyl]phenoxy]acetate is COC(=O)COc1ccc(CCNCC(O)c2csc(C)n2)cc1.
What is the InChIKey of methyl 2-[4-[2-[[2-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]ethyl]phenoxy]acetate?
The InChIKey is XFMHJSGHWTURQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-12-19-15(11-24-12)16(20)9-18-8-7-13-3-5-14(6-4-13)23-10-17(21)22-2/h3-6,11,16,18,20H,7-10H2,1-2H3.
What are the key properties of methyl 2-[4-[2-[[2-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]ethyl]phenoxy]acetate?
methyl 2-[4-[2-[[2-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]ethyl]phenoxy]acetate has a molecular weight of 350.44 g/mol, XLogP of 1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[[2-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]ethyl]phenoxy]acetate is sourced from PubChem (CID 19974177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).