N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-4-(piperidin-1-ylmethyl)benzamide

• ChemBase ID: 481549
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: c1(sc(nn1)N)C(NC(=O)c1ccc(CN2CCCCC2)cc1)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C18H25N5OS/c1-18(2,16-21-22-17(19)25-16)20-15(24)14-8-6-13(7-9-14)12-23-10-4-3-5-11-23/h6-9H,3-5,10-12H2,1-2H3,(H2,19,22)(H,20,24)
• InChIKey: QSVHGTWHZJXFRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-4-(piperidin-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-4-(piperidin-1-ylmethyl)benzamide
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-4-(piperidin-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.034025
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.90441334
• LogD (pH = 7.4): 0.7130492
• Log P: 2.2688649
• Molar Refractivity: 103.3695 cm^3
• Polarizability: 38.17898 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.86
• LOG S: -3.41
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5