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

• ChemBase ID: 403040
• Molecular Formular: C15H17N7OS2
• Molecular Mass: 375.47178
• Monoisotopic Mass: 375.0936002
• SMILES: n1(nnnc1C)c1cc(C(=O)NCCCSc2sc(nn2)C)ccc1
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C15H17N7OS2/c1-10-17-20-21-22(10)13-6-3-5-12(9-13)14(23)16-7-4-8-24-15-19-18-11(2)25-15/h3,5-6,9H,4,7-8H2,1-2H3,(H,16,23)
• InChIKey: LWGRWPNLAAOZPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.09335
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1765289
• LogD (pH = 7.4): 1.1765318
• Log P: 1.1765318
• Molar Refractivity: 102.4164 cm^3
• Polarizability: 37.192417 Å^3
• Polar Surface Area: 98.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.74
• LOG S: -3.42
• Polar Surface Area: 98.48 Å^2
• Rotatable Bonds: 7