methyl 2-[4-[[4-[[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]acetate

C27H26N2O3S — CID 68883515

IUPACmethyl 2-[4-[[4-[[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCc2ccc(CN(C)c3nc(-c4ccccc4)cs3)cc2)cc1
InChIInChI=1S/C27H26N2O3S/c1-29(27-28-25(19-33-27)23-6-4-3-5-7-23)17-21-8-10-22(11-9-21)18-32-24-14-12-20(13-15-24)16-26(30)31-2/h3-15,19H,16-18H2,1-2H3
InChIKeyJGYFBXQEJRKMBB-UHFFFAOYSA-N
MW458.58 g/mol
LogP5.74
Rot. Bonds9

About methyl 2-[4-[[4-[[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]acetate

methyl 2-[4-[[4-[[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]acetate (PubChem CID 68883515) has the molecular formula C27H26N2O3S and a molecular weight of 458.58 g/mol. Its IUPAC name is methyl 2-[4-[[4-[[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-[[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]acetate
PubChem CID68883515
Molecular FormulaC27H26N2O3S
Molecular Weight458.58 g/mol
Exact Mass458.17
IUPAC Namemethyl 2-[4-[[4-[[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCc2ccc(CN(C)c3nc(-c4ccccc4)cs3)cc2)cc1
InChIInChI=1S/C27H26N2O3S/c1-29(27-28-25(19-33-27)23-6-4-3-5-7-23)17-21-8-10-22(11-9-21)18-32-24-14-12-20(13-15-24)16-26(30)31-2/h3-15,19H,16-18H2,1-2H3
InChIKeyJGYFBXQEJRKMBB-UHFFFAOYSA-N
XLogP5.74
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[[4-[[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]acetate with MolForge

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Related Compounds

4-[[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoic acid
CID 67146644
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
4-[[[4-[4-[(4-cyclohexylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid
CID 10239323
methyl 3-[4-[[6-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-3-pyridinyl]methoxy]phenyl]propanoate
CID 23143298
N-[4-[2-[benzyl(methyl)amino]-1,3-thiazol-4-yl]phenyl]-2-methylpropanamide
CID 42765930
2-[[4-[[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 23737840
2-(4-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 2675972
methyl 2-[4-(pyridin-2-ylmethoxy)phenyl]acetate
CID 23549386
methyl 2-[(4-methoxyphenyl)methyl-methylamino]-1,3-thiazole-4-carboxylate
CID 115423869
N-benzyl-4-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 1172662
2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 11569690
3-[cyclopentyl-[4-(4-phenylmethoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride
CID 68648226

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-[[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[4-[[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]acetate (CID 68883515) is methyl 2-[4-[[4-[[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[4-[[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[4-[[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]acetate is COC(=O)Cc1ccc(OCc2ccc(CN(C)c3nc(-c4ccccc4)cs3)cc2)cc1.
What is the InChIKey of methyl 2-[4-[[4-[[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]acetate?
The InChIKey is JGYFBXQEJRKMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3S/c1-29(27-28-25(19-33-27)23-6-4-3-5-7-23)17-21-8-10-22(11-9-21)18-32-24-14-12-20(13-15-24)16-26(30)31-2/h3-15,19H,16-18H2,1-2H3.
What are the key properties of methyl 2-[4-[[4-[[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]acetate?
methyl 2-[4-[[4-[[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]acetate has a molecular weight of 458.58 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-[[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]acetate is sourced from PubChem (CID 68883515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).