5-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid

C12H15N3O3S — CID 103242811

IUPAC5-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
SMILESCc1nc(C)c(C(C)NCc2cc(C(=O)O)no2)s1
InChIInChI=1S/C12H15N3O3S/c1-6(11-7(2)14-8(3)19-11)13-5-9-4-10(12(16)17)15-18-9/h4,6,13H,5H2,1-3H3,(H,16,17)
InChIKeyDEXIWWAAQCGCBU-UHFFFAOYSA-N
MW281.34 g/mol
LogP2.30
Rot. Bonds5

About 5-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid

5-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 103242811) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 5-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID103242811
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name5-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
SMILESCc1nc(C)c(C(C)NCc2cc(C(=O)O)no2)s1
InChIInChI=1S/C12H15N3O3S/c1-6(11-7(2)14-8(3)19-11)13-5-9-4-10(12(16)17)15-18-9/h4,6,13H,5H2,1-3H3,(H,16,17)
InChIKeyDEXIWWAAQCGCBU-UHFFFAOYSA-N
XLogP2.30
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103257810
5-[[1-(5-methylfuran-2-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103242352
1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(5-methylfuran-2-yl)methyl]ethanamine
CID 61060969
5-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103246275
5-[(1-cyclobutylethylamino)methyl]-1,2-oxazole-3-carboxylic acid
CID 103268286
N-[(5-bromofuran-2-yl)methyl]-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine
CID 61192981
1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 55149649
N-[2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]ethyl]acetamide
CID 63751578
5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103248690
5-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103258761
2-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]prop-2-enoic acid
CID 103242808
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103264279

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid (CID 103242811) is 5-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid is Cc1nc(C)c(C(C)NCc2cc(C(=O)O)no2)s1.
What is the InChIKey of 5-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is DEXIWWAAQCGCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-6(11-7(2)14-8(3)19-11)13-5-9-4-10(12(16)17)15-18-9/h4,6,13H,5H2,1-3H3,(H,16,17).
What are the key properties of 5-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid?
5-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 281.34 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 103242811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).