2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 375254
• Molecular Formular: C13H21N5O2S2
• Molecular Mass: 343.46814
• Monoisotopic Mass: 343.11366694
• SMILES: s1c(nnc1N)SCC(=O)N1CCN(CC2OCCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CC1CCCO1)CSc1nnc(s1)N
• InChI: InChI=1S/C13H21N5O2S2/c14-12-15-16-13(22-12)21-9-11(19)18-5-3-17(4-6-18)8-10-2-1-7-20-10/h10H,1-9H2,(H2,14,15)
• InChIKey: GKVGYQFGHPBUJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
• Synonyms: 5-({2-oxo-2-[4-(tetrahydrofuran-2-ylmethyl)piperazin-1-yl]ethyl}thio)-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.450417
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1659299
• LogD (pH = 7.4): -0.07855529
• Log P: -0.011149366
• Molar Refractivity: 89.9477 cm^3
• Polarizability: 33.78143 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.22
• LOG S: -3.2
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 5