2-(1H-1,3-benzodiazol-1-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}propanamide

• ChemBase ID: 860766
• Molecular Formular: C16H19N5OS
• Molecular Mass: 329.41996
• Monoisotopic Mass: 329.13103125
• SMILES: n1(cnc2c1cccc2)C(C(=O)NCc1c(nns1)C(C)C)C
• Canonical SMILES: O=C(C(n1cnc2c1cccc2)C)NCc1snnc1C(C)C
• InChI: InChI=1S/C16H19N5OS/c1-10(2)15-14(23-20-19-15)8-17-16(22)11(3)21-9-18-12-6-4-5-7-13(12)21/h4-7,9-11H,8H2,1-3H3,(H,17,22)
• InChIKey: YVOQUGYOYZTOIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}propanamide
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-yl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]propanamide
• Synonyms: 2-(1H-benzimidazol-1-yl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.236419
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5024083
• LogD (pH = 7.4): 2.762098
• Log P: 2.7672036
• Molar Refractivity: 89.6502 cm^3
• Polarizability: 35.17987 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -3.09
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5