5-(5-methylhexylamino)-1,3-thiazole-4-carboxylic acid

C11H18N2O2S — CID 115327010

IUPAC5-(5-methylhexylamino)-1,3-thiazole-4-carboxylic acid
SMILESCC(C)CCCCNc1scnc1C(=O)O
InChIInChI=1S/C11H18N2O2S/c1-8(2)5-3-4-6-12-10-9(11(14)15)13-7-16-10/h7-8,12H,3-6H2,1-2H3,(H,14,15)
InChIKeyNPEMEZLDNBOAIX-UHFFFAOYSA-N
MW242.34 g/mol
LogP3.08
Rot. Bonds7

About 5-(5-methylhexylamino)-1,3-thiazole-4-carboxylic acid

5-(5-methylhexylamino)-1,3-thiazole-4-carboxylic acid (PubChem CID 115327010) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 5-(5-methylhexylamino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(5-methylhexylamino)-1,3-thiazole-4-carboxylic acid
PubChem CID115327010
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name5-(5-methylhexylamino)-1,3-thiazole-4-carboxylic acid
SMILESCC(C)CCCCNc1scnc1C(=O)O
InChIInChI=1S/C11H18N2O2S/c1-8(2)5-3-4-6-12-10-9(11(14)15)13-7-16-10/h7-8,12H,3-6H2,1-2H3,(H,14,15)
InChIKeyNPEMEZLDNBOAIX-UHFFFAOYSA-N
XLogP3.08
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(5-methylhexylamino)-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid
CID 64631302
5-(propylamino)-1,3-thiazole-4-carboxylic acid
CID 64631089
5-(hex-5-ynylamino)-1,3-thiazole-4-carboxylic acid
CID 106215466
5-(2-aminoethylamino)-1,3-thiazole-4-carboxylic acid
CID 64631692
5-(2-methylsulfanylethylamino)-1,3-thiazole-4-carboxylic acid
CID 64629683
5-(2-methoxyethylamino)-1,3-thiazole-4-carboxylic acid
CID 64631291
5-(2,3,3-trimethylbutylamino)-1,3-thiazole-4-carboxylic acid
CID 83147542
5-(2-phenylethylamino)-1,3-thiazole-4-carboxylic acid
CID 64631295
5-[[3-(tert-butylamino)-3-oxopropyl]amino]-1,3-thiazole-4-carboxylic acid
CID 113411095
5-[2-(2-methoxyethoxy)ethylamino]-1,3-thiazole-4-carboxylic acid
CID 64628892
ethyl 5-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate
CID 106015850
5-(7-methyloctylamino)pyrazine-2-carboxylic acid
CID 107815534

Frequently Asked Questions

What is the IUPAC name of 5-(5-methylhexylamino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(5-methylhexylamino)-1,3-thiazole-4-carboxylic acid (CID 115327010) is 5-(5-methylhexylamino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(5-methylhexylamino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(5-methylhexylamino)-1,3-thiazole-4-carboxylic acid is CC(C)CCCCNc1scnc1C(=O)O.
What is the InChIKey of 5-(5-methylhexylamino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is NPEMEZLDNBOAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-8(2)5-3-4-6-12-10-9(11(14)15)13-7-16-10/h7-8,12H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 5-(5-methylhexylamino)-1,3-thiazole-4-carboxylic acid?
5-(5-methylhexylamino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 242.34 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylhexylamino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 115327010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).