1-cyclopentyl-4-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-1,4-diazepane

• ChemBase ID: 446249
• Molecular Formular: C17H27N3OS
• Molecular Mass: 321.48078
• Monoisotopic Mass: 321.1874835
• SMILES: c1(C(=O)N2CCN(C3CCCC3)CCC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C17H27N3OS/c1-3-15-16(22-13(2)18-15)17(21)20-10-6-9-19(11-12-20)14-7-4-5-8-14/h14H,3-12H2,1-2H3
• InChIKey: IQAPDFCUUVFXOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-4-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-cyclopentyl-4-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-1,4-diazepane
• Synonyms: 1-cyclopentyl-4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-1,4-diazepane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 2.1
• LOG S: -3.34

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.43413544
• LogD (pH = 7.4): 1.3379126
• Log P: 2.2792225
• Molar Refractivity: 90.9101 cm^3
• Polarizability: 34.80422 Å^3
• Polar Surface Area: 36.44 Å^2