2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 865438
• Molecular Formular: C14H21N5O3S2
• Molecular Mass: 371.47824
• Monoisotopic Mass: 371.10858156
• SMILES: s1c(nnc1N)SCC(=O)N1CC(C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)N1CCOCC1)CSc1nnc(s1)N
• InChI: InChI=1S/C14H21N5O3S2/c15-13-16-17-14(24-13)23-9-11(20)19-3-1-2-10(8-19)12(21)18-4-6-22-7-5-18/h10H,1-9H2,(H2,15,16)
• InChIKey: UWSBHVZLOMIJRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
• Synonyms: 5-({2-[3-(morpholin-4-ylcarbonyl)piperidin-1-yl]-2-oxoethyl}thio)-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4504175
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.62593275
• LogD (pH = 7.4): -0.62593085
• Log P: -0.6259308
• Molar Refractivity: 94.5609 cm^3
• Polarizability: 35.375805 Å^3
• Polar Surface Area: 101.65 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: 0.52
• LOG S: -2.35
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 4