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

• ChemBase ID: 832942
• Molecular Formular: C18H24N4OS2
• Molecular Mass: 376.53936
• Monoisotopic Mass: 376.13915341
• SMILES: s1c(nnc1C)SCCCNC(=O)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C18H24N4OS2/c1-13-21-22-18(25-13)24-11-3-10-20-17(23)15-7-5-14(6-8-15)16-4-2-9-19-12-16/h5-8,16,19H,2-4,9-12H2,1H3,(H,20,23)
• InChIKey: VBXIXQFQPIWWJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.13798
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0193274
• LogD (pH = 7.4): -0.30803332
• Log P: 2.1990614
• Molar Refractivity: 106.3848 cm^3
• Polarizability: 39.966545 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.89
• LOG S: -4.41
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 7