N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase ID: 678530
• Molecular Formular: C13H22N4O2S2
• Molecular Mass: 330.46938
• Monoisotopic Mass: 330.11841796
• SMILES: s1c(nnc1C)SCCCNC(=O)CCN1OCCCC1
• Canonical SMILES: O=C(CCN1CCCCO1)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C13H22N4O2S2/c1-11-15-16-13(21-11)20-10-4-6-14-12(18)5-8-17-7-2-3-9-19-17/h2-10H2,1H3,(H,14,18)
• InChIKey: ATYJELSZZWFBLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC Traditional name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-(1,2-oxazinan-2-yl)propanamide
• Synonyms: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-3-(1,2-oxazinan-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.044394
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3084583
• LogD (pH = 7.4): 0.30923218
• Log P: 0.30924207
• Molar Refractivity: 86.9919 cm^3
• Polarizability: 33.261833 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.12
• LOG S: -2.57
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8