2-(4-propan-2-yloxybutylamino)-1,3-thiazole-5-carboxylic acid

C11H18N2O3S — CID 106006404

IUPAC2-(4-propan-2-yloxybutylamino)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)OCCCCNc1ncc(C(=O)O)s1
InChIInChI=1S/C11H18N2O3S/c1-8(2)16-6-4-3-5-12-11-13-7-9(17-11)10(14)15/h7-8H,3-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyXCFQMGPWPOOYFK-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.46
Rot. Bonds8

About 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-5-carboxylic acid

2-(4-propan-2-yloxybutylamino)-1,3-thiazole-5-carboxylic acid (PubChem CID 106006404) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-propan-2-yloxybutylamino)-1,3-thiazole-5-carboxylic acid
PubChem CID106006404
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name2-(4-propan-2-yloxybutylamino)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)OCCCCNc1ncc(C(=O)O)s1
InChIInChI=1S/C11H18N2O3S/c1-8(2)16-6-4-3-5-12-11-13-7-9(17-11)10(14)15/h7-8H,3-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyXCFQMGPWPOOYFK-UHFFFAOYSA-N
XLogP2.46
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.46
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

Methyl 2-(methylamino)-1,3-thiazole-5-carboxylate
CID 71668451
2-N-Boc-Amino-Thiazole-5-Carboxylic Acid
CID 22271442
2-Acetamido-1,3-thiazole-5-carboxylic acid
CID 44118319
2-(Cyclopropylamino)-1,3-thiazole-5-carboxylic acid
CID 54595590
2-(Methylamino)-1,3-thiazole-5-carboxylic acid
CID 57971496
2-(2-Methylpropanamido)-1,3-thiazole-5-carboxylic acid
CID 138472962
Lithium 2-((2-methoxyethyl)amino)-1,3-thiazole-5-carboxylate
CID 138040570
Ethyl 2-(tert-butylamino)-1,3-thiazole-5-carboxylate
CID 15503788
2-(Ethylamino)-1,3-thiazole-5-carboxylic acid
CID 54595878
Methyl 2-(3,3,3-trifluoropropylamino)-1,3-thiazole-5-carboxylate
CID 80571432
2-(3,3,3-Trifluoropropylamino)-1,3-thiazole-5-carboxylic acid
CID 80571433
2-[2-(2,2,2-Trifluoroethoxy)ethylamino]-1,3-thiazole-5-carboxylic acid
CID 80571572

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-5-carboxylic acid (CID 106006404) is 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-5-carboxylic acid is CC(C)OCCCCNc1ncc(C(=O)O)s1.
What is the InChIKey of 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-5-carboxylic acid?
The InChIKey is XCFQMGPWPOOYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-8(2)16-6-4-3-5-12-11-13-7-9(17-11)10(14)15/h7-8H,3-6H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-5-carboxylic acid?
2-(4-propan-2-yloxybutylamino)-1,3-thiazole-5-carboxylic acid has a molecular weight of 258.34 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 106006404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).