2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1-benzylpiperidin-3-yl)methyl]acetamide

• ChemBase ID: 339103
• Molecular Formular: C17H23N5OS2
• Molecular Mass: 377.52742
• Monoisotopic Mass: 377.13440238
• SMILES: s1c(nnc1N)SCC(=O)NCC1CN(Cc2ccccc2)CCC1
• Canonical SMILES: O=C(CSc1nnc(s1)N)NCC1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C17H23N5OS2/c18-16-20-21-17(25-16)24-12-15(23)19-9-14-7-4-8-22(11-14)10-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H2,18,20)(H,19,23)
• InChIKey: YOWNXEJRFHGDBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1-benzylpiperidin-3-yl)methyl]acetamide
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1-benzylpiperidin-3-yl)methyl]acetamide
• Synonyms: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[(1-benzylpiperidin-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.34805
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.447226
• LogD (pH = 7.4): 0.1469215
• Log P: 1.7529026
• Molar Refractivity: 105.5291 cm^3
• Polarizability: 39.641644 Å^3
• Polar Surface Area: 84.14 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: 1.25
• LOG S: -3.02
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 7