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

• ChemBase ID: 537763
• Molecular Formular: C18H24N4OS2
• Molecular Mass: 376.53936
• Monoisotopic Mass: 376.13915341
• SMILES: s1c(nnc1C)SCCCNC(=O)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C18H24N4OS2/c1-13-21-22-18(25-13)24-10-4-9-20-17(23)15-6-2-5-14(11-15)16-7-3-8-19-12-16/h2,5-6,11,16,19H,3-4,7-10,12H2,1H3,(H,20,23)
• InChIKey: YWXPMDDEUIBUPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.014069
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0170965
• LogD (pH = 7.4): -0.27496764
• 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