4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid

C11H13N3O3S — CID 106388957

IUPAC4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCc1cnc(C(C)NCc2csc(C(=O)O)n2)o1
InChIInChI=1S/C11H13N3O3S/c1-6-3-13-9(17-6)7(2)12-4-8-5-18-10(14-8)11(15)16/h3,5,7,12H,4H2,1-2H3,(H,15,16)
InChIKeyPXBPLPLHAIPCAK-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.99
Rot. Bonds5

About 4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid

4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 106388957) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID106388957
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCc1cnc(C(C)NCc2csc(C(=O)O)n2)o1
InChIInChI=1S/C11H13N3O3S/c1-6-3-13-9(17-6)7(2)12-4-8-5-18-10(14-8)11(15)16/h3,5,7,12H,4H2,1-2H3,(H,15,16)
InChIKeyPXBPLPLHAIPCAK-UHFFFAOYSA-N
XLogP1.99
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[1-(4-ethylphenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103241787
4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103246287
4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103257697
1-(5-methyl-1,3-oxazol-2-yl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 104579884
4-[[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103262575
2-[4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]phenyl]propanoic acid
CID 106388931
4-[[1-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103233985
1-(5-methyl-1,3-oxazol-2-yl)-N-(pyrimidin-4-ylmethyl)ethanamine
CID 106387875
4-[(octan-4-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 114137702
1-(5-methyl-1,3-oxazol-2-yl)-N-(quinoxalin-2-ylmethyl)ethanamine
CID 106388068
4-[[(2-methyl-1-thiophen-2-ylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103244696
4-[(heptan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103247348

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid (CID 106388957) is 4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid is Cc1cnc(C(C)NCc2csc(C(=O)O)n2)o1.
What is the InChIKey of 4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is PXBPLPLHAIPCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-6-3-13-9(17-6)7(2)12-4-8-5-18-10(14-8)11(15)16/h3,5,7,12H,4H2,1-2H3,(H,15,16).
What are the key properties of 4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 267.31 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 106388957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).