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

• ChemBase ID: 825416
• Molecular Formular: C16H18N4OS3
• Molecular Mass: 378.53532
• Monoisotopic Mass: 378.06427422
• SMILES: s1c(nnc1C)SCCCNC(=O)CCc1nc2c(s1)cccc2
• Canonical SMILES: O=C(CCc1nc2c(s1)cccc2)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C16H18N4OS3/c1-11-19-20-16(23-11)22-10-4-9-17-14(21)7-8-15-18-12-5-2-3-6-13(12)24-15/h2-3,5-6H,4,7-10H2,1H3,(H,17,21)
• InChIKey: QLKGWSBPYHKYAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.863429
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4465072
• LogD (pH = 7.4): 2.446612
• Log P: 2.4466133
• Molar Refractivity: 100.1893 cm^3
• Polarizability: 39.241024 Å^3
• Polar Surface Area: 67.77 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 1
• Log P: 3.14
• LOG S: -4.64
• Polar Surface Area: 67.77 Å^2