4-[(2-propan-2-yloxyethylamino)methyl]-1,3-thiazole-2-carboxylic acid

C10H16N2O3S — CID 103266532

IUPAC4-[(2-propan-2-yloxyethylamino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCC(C)OCCNCc1csc(C(=O)O)n1
InChIInChI=1S/C10H16N2O3S/c1-7(2)15-4-3-11-5-8-6-16-9(12-8)10(13)14/h6-7,11H,3-5H2,1-2H3,(H,13,14)
InChIKeyMTQLSQWYNWKTNO-UHFFFAOYSA-N
MW244.32 g/mol
LogP1.36
Rot. Bonds7

About 4-[(2-propan-2-yloxyethylamino)methyl]-1,3-thiazole-2-carboxylic acid

4-[(2-propan-2-yloxyethylamino)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103266532) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is 4-[(2-propan-2-yloxyethylamino)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-propan-2-yloxyethylamino)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103266532
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name4-[(2-propan-2-yloxyethylamino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCC(C)OCCNCc1csc(C(=O)O)n1
InChIInChI=1S/C10H16N2O3S/c1-7(2)15-4-3-11-5-8-6-16-9(12-8)10(13)14/h6-7,11H,3-5H2,1-2H3,(H,13,14)
InChIKeyMTQLSQWYNWKTNO-UHFFFAOYSA-N
XLogP1.36
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-propan-2-yloxybutylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 106004066
4-[[2-(2-methoxyethoxy)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103243896
4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103249352
4-[[(3-methoxy-2-methylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103245634
4-[(2-ethoxypropylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103265974
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-propan-2-yloxyethanamine
CID 61485001
4-[(2-methylsulfinylethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103266185
4-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103249706
4-[(pent-3-ynylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103266588
4-[(3,3,3-trifluoropropylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103250366
4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103246287
4-[[3-(methanesulfonamido)propylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 114175672

Frequently Asked Questions

What is the IUPAC name of 4-[(2-propan-2-yloxyethylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(2-propan-2-yloxyethylamino)methyl]-1,3-thiazole-2-carboxylic acid (CID 103266532) is 4-[(2-propan-2-yloxyethylamino)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(2-propan-2-yloxyethylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(2-propan-2-yloxyethylamino)methyl]-1,3-thiazole-2-carboxylic acid is CC(C)OCCNCc1csc(C(=O)O)n1.
What is the InChIKey of 4-[(2-propan-2-yloxyethylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is MTQLSQWYNWKTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-7(2)15-4-3-11-5-8-6-16-9(12-8)10(13)14/h6-7,11H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 4-[(2-propan-2-yloxyethylamino)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(2-propan-2-yloxyethylamino)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 244.32 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-propan-2-yloxyethylamino)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103266532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).