N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase ID: 578966
• Molecular Formular: C12H19N5O2S2
• Molecular Mass: 329.44156
• Monoisotopic Mass: 329.09801687
• SMILES: c1(sc(nn1)N)C(NC(=O)C1NC(=O)C(SC1)(C)C)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C12H19N5O2S2/c1-11(2,9-16-17-10(13)21-9)15-7(18)6-5-20-12(3,4)8(19)14-6/h6H,5H2,1-4H3,(H2,13,17)(H,14,19)(H,15,18)
• InChIKey: APUMGJFYJRGYIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.499345
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.08651092
• LogD (pH = 7.4): -0.08681098
• Log P: -0.08650499
• Molar Refractivity: 84.4847 cm^3
• Polarizability: 31.677534 Å^3
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.06
• LOG S: -2.96
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 3