N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-{methyl[(3-methylthiophen-2-yl)methyl]amino}propanamide

• ChemBase ID: 780682
• Molecular Formular: C14H20N4OS2
• Molecular Mass: 324.4648
• Monoisotopic Mass: 324.10785328
• SMILES: c1(sc(nn1)CC)NC(=O)C(N(Cc1c(ccs1)C)C)C
• Canonical SMILES: CCc1nnc(s1)NC(=O)C(N(Cc1sccc1C)C)C
• InChI: InChI=1S/C14H20N4OS2/c1-5-12-16-17-14(21-12)15-13(19)10(3)18(4)8-11-9(2)6-7-20-11/h6-7,10H,5,8H2,1-4H3,(H,15,17,19)
• InChIKey: BIOARCPLROOCHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-{methyl[(3-methylthiophen-2-yl)methyl]amino}propanamide
• IUPAC Traditional name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-{methyl[(3-methylthiophen-2-yl)methyl]amino}propanamide
• Synonyms: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-{methyl[(3-methyl-2-thienyl)methyl]amino}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.275739
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.334577
• LogD (pH = 7.4): 2.8627808
• Log P: 3.1048915
• Molar Refractivity: 89.2597 cm^3
• Polarizability: 32.83758 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.83
• LOG S: -3.98
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6