N-[(2Z)-5-(propan-2-yl)-2,3-dihydro-1,3-thiazol-2-ylidene]-2-(pyridin-3-yl)acetamide

• ChemBase ID: 6280
• Molecular Formular: C13H15N3OS
• Molecular Mass: 261.3427
• Monoisotopic Mass: 261.09358312
• SMILES: O=C(/N=c\1/[nH]cc(s1)C(C)C)Cc1cccnc1
• Canonical SMILES: O=C(/N=c\1/[nH]cc(s1)C(C)C)Cc1cccnc1
• InChI: InChI=1S/C13H15N3OS/c1-9(2)11-8-15-13(18-11)16-12(17)6-10-4-3-5-14-7-10/h3-5,7-9H,6H2,1-2H3,(H,15,16,17)
• InChIKey: WQZOOPQQADNJEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2Z)-5-(propan-2-yl)-2,3-dihydro-1,3-thiazol-2-ylidene]-2-(pyridin-3-yl)acetamide
• IUPAC Traditional name: N-[(2Z)-5-isopropyl-3H-1,3-thiazol-2-ylidene]-2-(pyridin-3-yl)acetamide
• Synonyms: N-(5-ISOPROPYL-THIAZOL-2-YL)-2-PYRIDIN-3-YL-ACETAMIDE

Database IDs

• PubChem SID: 162103360
• PubChem CID: 5327096

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.065075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7288219
• LogD (pH = 7.4): 1.807224
• Log P: 1.8092161
• Molar Refractivity: 73.6408 cm^3
• Polarizability: 28.214945 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.77
• LOG S: -2.85
• Solubility (Water): 3.67e-01 g/l

DETAILS

DrugBank - DB08677

Drug information: experimental