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

C12H20N2O3S — CID 106004066

IUPAC4-[(4-propan-2-yloxybutylamino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCC(C)OCCCCNCc1csc(C(=O)O)n1
InChIInChI=1S/C12H20N2O3S/c1-9(2)17-6-4-3-5-13-7-10-8-18-11(14-10)12(15)16/h8-9,13H,3-7H2,1-2H3,(H,15,16)
InChIKeyLYYGXDPWGQZVDN-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.14
Rot. Bonds9

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

4-[(4-propan-2-yloxybutylamino)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 106004066) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-[(4-propan-2-yloxybutylamino)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-propan-2-yloxybutylamino)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID106004066
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name4-[(4-propan-2-yloxybutylamino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCC(C)OCCCCNCc1csc(C(=O)O)n1
InChIInChI=1S/C12H20N2O3S/c1-9(2)17-6-4-3-5-13-7-10-8-18-11(14-10)12(15)16/h8-9,13H,3-7H2,1-2H3,(H,15,16)
InChIKeyLYYGXDPWGQZVDN-UHFFFAOYSA-N
XLogP2.14
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.14
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-[(2-propan-2-yloxyethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103266532
4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103249352
4-[[2-(2-methoxyethoxy)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103243896
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
4-[[3-(methanesulfonamido)propylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 114175672
4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103246287
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
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-propan-2-yloxyethanamine
CID 61485001
3-[(4-propan-2-yloxybutylamino)methyl]thiophene-2-carboxylic acid
CID 106004138

Frequently Asked Questions

What is the IUPAC name of 4-[(4-propan-2-yloxybutylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(4-propan-2-yloxybutylamino)methyl]-1,3-thiazole-2-carboxylic acid (CID 106004066) is 4-[(4-propan-2-yloxybutylamino)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(4-propan-2-yloxybutylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(4-propan-2-yloxybutylamino)methyl]-1,3-thiazole-2-carboxylic acid is CC(C)OCCCCNCc1csc(C(=O)O)n1.
What is the InChIKey of 4-[(4-propan-2-yloxybutylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is LYYGXDPWGQZVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-9(2)17-6-4-3-5-13-7-10-8-18-11(14-10)12(15)16/h8-9,13H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 4-[(4-propan-2-yloxybutylamino)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(4-propan-2-yloxybutylamino)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 272.37 g/mol, XLogP of 2.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-propan-2-yloxybutylamino)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 106004066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).