2-(morpholin-3-yl)-1-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 703563
• Molecular Formular: C13H18F3N5O2S
• Molecular Mass: 365.3745296
• Monoisotopic Mass: 365.1133305
• SMILES: c1(sc(nn1)N1CCN(C(=O)CC2NCCOC2)CC1)C(F)(F)F
• Canonical SMILES: O=C(N1CCN(CC1)c1nnc(s1)C(F)(F)F)CC1NCCOC1
• InChI: InChI=1S/C13H18F3N5O2S/c14-13(15,16)11-18-19-12(24-11)21-4-2-20(3-5-21)10(22)7-9-8-23-6-1-17-9/h9,17H,1-8H2
• InChIKey: RNSMTKOESIXZKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-3-yl)-1-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(morpholin-3-yl)-1-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}ethanone
• Synonyms: 3-(2-oxo-2-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1-piperazinyl}ethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8319055
• LogD (pH = 7.4): -0.11539182
• Log P: 0.45672294
• Molar Refractivity: 82.6417 cm^3
• Polarizability: 30.247633 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.89
• LOG S: -2.41
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 3