5-{[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-2,1,3-benzothiadiazole

• ChemBase ID: 496824
• Molecular Formular: C17H20N4S2
• Molecular Mass: 344.4975
• Monoisotopic Mass: 344.11293866
• SMILES: c12c(nsn1)ccc(c2)CN1CCN(Cc2sccc2)CCC1
• Canonical SMILES: C1CN(CCN(C1)Cc1cccs1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H20N4S2/c1-3-15(22-10-1)13-21-7-2-6-20(8-9-21)12-14-4-5-16-17(11-14)19-23-18-16/h1,3-5,10-11H,2,6-9,12-13H2
• InChIKey: ZRBALQHMNHKPJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-{[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-2,1,3-benzothiadiazole
• Synonyms: 5-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]methyl}-2,1,3-benzothiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.41313592
• LogD (pH = 7.4): 2.0546563
• Log P: 3.6027055
• Molar Refractivity: 97.5011 cm^3
• Polarizability: 38.247326 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.59
• LOG S: -2.92
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4