[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate

C22H21BrN2O4S — CID 46646103

IUPAC[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
SMILESCc1nc(COc2cccc(C(=O)OCC(=O)NC(C)c3ccc(Br)cc3)c2)cs1
InChIInChI=1S/C22H21BrN2O4S/c1-14(16-6-8-18(23)9-7-16)24-21(26)12-29-22(27)17-4-3-5-20(10-17)28-11-19-13-30-15(2)25-19/h3-10,13-14H,11-12H2,1-2H3,(H,24,26)
InChIKeyKMQMLKGGNKOMGA-UHFFFAOYSA-N
MW489.39 g/mol
LogP4.83
Rot. Bonds8

About [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate

[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (PubChem CID 46646103) has the molecular formula C22H21BrN2O4S and a molecular weight of 489.39 g/mol. Its IUPAC name is [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
PubChem CID46646103
Molecular FormulaC22H21BrN2O4S
Molecular Weight489.39 g/mol
Exact Mass488.04
IUPAC Name[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
SMILESCc1nc(COc2cccc(C(=O)OCC(=O)NC(C)c3ccc(Br)cc3)c2)cs1
InChIInChI=1S/C22H21BrN2O4S/c1-14(16-6-8-18(23)9-7-16)24-21(26)12-29-22(27)17-4-3-5-20(10-17)28-11-19-13-30-15(2)25-19/h3-10,13-14H,11-12H2,1-2H3,(H,24,26)
InChIKeyKMQMLKGGNKOMGA-UHFFFAOYSA-N
XLogP4.83
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.39
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate with MolForge

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Related Compounds

[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 43034541
N-[1-(4-fluorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 46643901
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 42981523
[2-(3-ethylanilino)-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 39868886
N-[1-(3,4-difluorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 46643860
3-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethoxy]benzamide
CID 55680949
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391734
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 8529565
3-[[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]amino]butanoic acid
CID 119221411
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 55539579
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 55451437
2-(3-bromophenoxy)-N-[(1S)-1-(4-bromophenyl)ethyl]acetamide
CID 7948924

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The IUPAC name of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (CID 46646103) is [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The canonical SMILES for [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is Cc1nc(COc2cccc(C(=O)OCC(=O)NC(C)c3ccc(Br)cc3)c2)cs1.
What is the InChIKey of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The InChIKey is KMQMLKGGNKOMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O4S/c1-14(16-6-8-18(23)9-7-16)24-21(26)12-29-22(27)17-4-3-5-20(10-17)28-11-19-13-30-15(2)25-19/h3-10,13-14H,11-12H2,1-2H3,(H,24,26).
What are the key properties of [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate has a molecular weight of 489.39 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 46646103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).