4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide

• ChemBase ID: 771715
• Molecular Formular: C16H25N7O2S
• Molecular Mass: 379.4804
• Monoisotopic Mass: 379.17904408
• SMILES: s1c(NC(=O)N2CCN(Cc3nc(on3)C)CC2)nnc1C(CCC)C
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)N1CCN(CC1)Cc1noc(n1)C)C
• InChI: InChI=1S/C16H25N7O2S/c1-4-5-11(2)14-19-20-15(26-14)18-16(24)23-8-6-22(7-9-23)10-13-17-12(3)25-21-13/h11H,4-10H2,1-3H3,(H,18,20,24)
• InChIKey: CCCUZDBFOJKOKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
• IUPAC Traditional name: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
• Synonyms: N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.291107
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9891367
• LogD (pH = 7.4): 2.0061617
• Log P: 2.0069284
• Molar Refractivity: 102.2699 cm^3
• Polarizability: 37.154957 Å^3
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.02
• LOG S: -3.69
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 6