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

• ChemBase ID: 568287
• Molecular Formular: C16H19N5OS2
• Molecular Mass: 361.48496
• Monoisotopic Mass: 361.10310225
• SMILES: s1c(nnc1C)SCCCNC(=O)CCn1cnc2c1cccc2
• Canonical SMILES: O=C(CCn1cnc2c1cccc2)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C16H19N5OS2/c1-12-19-20-16(24-12)23-10-4-8-17-15(22)7-9-21-11-18-13-5-2-3-6-14(13)21/h2-3,5-6,11H,4,7-10H2,1H3,(H,17,22)
• InChIKey: VPVYIWKUDKCFRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.040879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2792568
• LogD (pH = 7.4): 1.5770788
• Log P: 1.5833901
• Molar Refractivity: 98.3758 cm^3
• Polarizability: 38.251015 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.63
• LOG S: -3.23
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8