4-cyclohexyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 387664
• Molecular Formular: C15H25N5OS
• Molecular Mass: 323.4569
• Monoisotopic Mass: 323.17798145
• SMILES: n1c(NC(=O)N2CCN(C3CCCCC3)CCC2)snc1C
• Canonical SMILES: Cc1nsc(n1)NC(=O)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C15H25N5OS/c1-12-16-14(22-18-12)17-15(21)20-9-5-8-19(10-11-20)13-6-3-2-4-7-13/h13H,2-11H2,1H3,(H,16,17,18,21)
• InChIKey: WTSCQFMOXDKMBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclohexyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 4-cyclohexyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide
• Synonyms: 4-cyclohexyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 2.2715502
• Molar Refractivity: 90.4402 cm^3
• Polarizability: 33.55595 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.260673
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7786935
• LogD (pH = 7.4): 0.8621669

供应商提供(Chembridge)

• Log P: 2.21
• LOG S: -3.44
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1