1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-4-(thian-4-yl)piperazine

• ChemBase ID: 634915
• Molecular Formular: C17H27N3OS2
• Molecular Mass: 353.54578
• Monoisotopic Mass: 353.1595545
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: CC(c1sc(c(n1)C)C(=O)N1CCN(CC1)C1CCSCC1)C
• InChI: InChI=1S/C17H27N3OS2/c1-12(2)16-18-13(3)15(23-16)17(21)20-8-6-19(7-9-20)14-4-10-22-11-5-14/h12,14H,4-11H2,1-3H3
• InChIKey: LFCCRDAEUKKHDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-4-(thian-4-yl)piperazine
• IUPAC Traditional name: 1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-4-(thian-4-yl)piperazine
• Synonyms: 1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.52838874
• LogD (pH = 7.4): 2.0355556
• Log P: 2.2602072
• Molar Refractivity: 98.6591 cm^3
• Polarizability: 37.869415 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.66
• LOG S: -3.19
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3