N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide

• ChemBase ID: 763535
• Molecular Formular: C17H28N8OS2
• Molecular Mass: 424.58722
• Monoisotopic Mass: 424.18274956
• SMILES: c1(n(nnn1)CCCC(=O)NCCSc1sc(nn1)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCCSc1nnc(s1)C
• InChI: InChI=1S/C17H28N8OS2/c1-13-5-9-24(10-6-13)12-15-20-22-23-25(15)8-3-4-16(26)18-7-11-27-17-21-19-14(2)28-17/h13H,3-12H2,1-2H3,(H,18,26)
• InChIKey: DAMILGRULATRIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide
• IUPAC Traditional name: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butanamide
• Synonyms: 4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.70752
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.7582384
• LogD (pH = 7.4): 0.55263215
• Log P: 0.6776643
• Molar Refractivity: 126.6491 cm^3
• Polarizability: 42.769318 Å^3
• Polar Surface Area: 101.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.0
• LOG S: -3.89
• Polar Surface Area: 101.72 Å^2
• Rotatable Bonds: 10