5-benzoyl-2-N-tert-butyl-1,3-thiazole-2,4-diamine

• ChemBase ID: 6380
• Molecular Formular: C14H17N3OS
• Molecular Mass: 275.36928
• Monoisotopic Mass: 275.10923318
• SMILES: CC(C)(C)Nc1sc(c(n1)N)C(=O)c1ccccc1
• Canonical SMILES: Nc1nc(sc1C(=O)c1ccccc1)NC(C)(C)C
• InChI: InChI=1S/C14H17N3OS/c1-14(2,3)17-13-16-12(15)11(19-13)10(18)9-7-5-4-6-8-9/h4-8H,15H2,1-3H3,(H,16,17)
• InChIKey: KEHNGAHNKVLUSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzoyl-2-N-tert-butyl-1,3-thiazole-2,4-diamine
• IUPAC Traditional name: 5-benzoyl-2-N-tert-butyl-1,3-thiazole-2,4-diamine
• Synonyms: [4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone

Database IDs

• PubChem SID: 162103450
• PubChem CID: 1484819

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.366924
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8500183
• LogD (pH = 7.4): 3.850346
• Log P: 3.8503504
• Molar Refractivity: 80.1126 cm^3
• Polarizability: 29.389013 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.24
• LOG S: -4.05
• Solubility (Water): 2.45e-02 g/l

DETAILS

DrugBank - DB08778

Drug information: experimental