2-[4-(5-{[(1H-1,3-benzodiazol-2-yl)amino]methyl}thiophen-2-yl)-1,3-thiazol-2-yl]guanidine

• ChemBase ID: 2344
• Molecular Formular: C16H15N7S2
• Molecular Mass: 369.4672
• Monoisotopic Mass: 369.08303552
• SMILES: n1c2c([nH]c1NCc1sc(cc1)c1nc(sc1)N=C(N)N)cccc2
• Canonical SMILES: NC(=Nc1scc(n1)c1ccc(s1)CNc1nc2c([nH]1)cccc2)N
• InChI: InChI=1S/C16H15N7S2/c17-14(18)23-16-22-12(8-24-16)13-6-5-9(25-13)7-19-15-20-10-3-1-2-4-11(10)21-15/h1-6,8H,7H2,(H2,19,20,21)(H4,17,18,22,23)
• InChIKey: CKJGKHXCUDWFDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(5-{[(1H-1,3-benzodiazol-2-yl)amino]methyl}thiophen-2-yl)-1,3-thiazol-2-yl]guanidine
• IUPAC Traditional name: 2-(4-{5-[(1H-1,3-benzodiazol-2-ylamino)methyl]thiophen-2-yl}-1,3-thiazol-2-yl)guanidine
• Synonyms: FR117016

Database IDs

• PubChem SID: 160965795; 46505554
• PubChem CID: 447339

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.396851
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.39694306
• LogD (pH = 7.4): 2.3420424
• Log P: 3.03239
• Molar Refractivity: 101.4425 cm^3
• Polarizability: 39.44366 Å^3
• Polar Surface Area: 118.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.23
• LOG S: -3.81
• Solubility (Water): 5.78e-02 g/l

DETAILS

DrugBank - DB02616

Drug information: experimental