5-(4-imidazol-1-ylbutylamino)-3-methyl-1,2-thiazole-4-carboxylic acid

C12H16N4O2S — CID 79402935

IUPAC5-(4-imidazol-1-ylbutylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NCCCCn2ccnc2)c1C(=O)O
InChIInChI=1S/C12H16N4O2S/c1-9-10(12(17)18)11(19-15-9)14-4-2-3-6-16-7-5-13-8-16/h5,7-8,14H,2-4,6H2,1H3,(H,17,18)
InChIKeyJHYBQHRKMFJFPX-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.24
Rot. Bonds7

About 5-(4-imidazol-1-ylbutylamino)-3-methyl-1,2-thiazole-4-carboxylic acid

5-(4-imidazol-1-ylbutylamino)-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 79402935) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 5-(4-imidazol-1-ylbutylamino)-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-imidazol-1-ylbutylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID79402935
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name5-(4-imidazol-1-ylbutylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NCCCCn2ccnc2)c1C(=O)O
InChIInChI=1S/C12H16N4O2S/c1-9-10(12(17)18)11(19-15-9)14-4-2-3-6-16-7-5-13-8-16/h5,7-8,14H,2-4,6H2,1H3,(H,17,18)
InChIKeyJHYBQHRKMFJFPX-UHFFFAOYSA-N
XLogP2.24
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-imidazol-1-ylbutylamino)-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-(4-imidazol-1-ylbutylamino)-3-methyl-1,2-thiazole-4-carboxylic acid (CID 79402935) is 5-(4-imidazol-1-ylbutylamino)-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-imidazol-1-ylbutylamino)-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(4-imidazol-1-ylbutylamino)-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(NCCCCn2ccnc2)c1C(=O)O.
What is the InChIKey of 5-(4-imidazol-1-ylbutylamino)-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is JHYBQHRKMFJFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-9-10(12(17)18)11(19-15-9)14-4-2-3-6-16-7-5-13-8-16/h5,7-8,14H,2-4,6H2,1H3,(H,17,18).
What are the key properties of 5-(4-imidazol-1-ylbutylamino)-3-methyl-1,2-thiazole-4-carboxylic acid?
5-(4-imidazol-1-ylbutylamino)-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 280.35 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-imidazol-1-ylbutylamino)-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79402935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).