N-(2-methyl-1,3-benzothiazol-6-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 602771
• Molecular Formular: C19H22N4OS2
• Molecular Mass: 386.53418
• Monoisotopic Mass: 386.12350334
• SMILES: C(=O)(N1CCN(Cc2sccc2)CCC1)Nc1cc2sc(nc2cc1)C
• Canonical SMILES: Cc1sc2c(n1)ccc(c2)NC(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H22N4OS2/c1-14-20-17-6-5-15(12-18(17)26-14)21-19(24)23-8-3-7-22(9-10-23)13-16-4-2-11-25-16/h2,4-6,11-12H,3,7-10,13H2,1H3,(H,21,24)
• InChIKey: DPDOYKRJIAAVGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-1,3-benzothiazol-6-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(2-methyl-1,3-benzothiazol-6-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-(2-methyl-1,3-benzothiazol-6-yl)-4-(2-thienylmethyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.994291
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7293169
• LogD (pH = 7.4): 2.4858184
• Log P: 3.1324873
• Molar Refractivity: 107.3205 cm^3
• Polarizability: 41.641163 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.54
• LOG S: -4.19
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3