N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-(carbamoylamino)acetamide

• ChemBase ID: 829868
• Molecular Formular: C15H19N5O2S
• Molecular Mass: 333.40866
• Monoisotopic Mass: 333.12594587
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)CNC(=O)N)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)c1nc2c(s1)cccc2)CNC(=O)N
• InChI: InChI=1S/C15H19N5O2S/c16-14(22)17-8-13(21)18-10-4-3-7-20(9-10)15-19-11-5-1-2-6-12(11)23-15/h1-2,5-6,10H,3-4,7-9H2,(H,18,21)(H3,16,17,22)
• InChIKey: SEBFODYCFJMJEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-(carbamoylamino)acetamide
• IUPAC Traditional name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-(carbamoylamino)acetamide
• Synonyms: N~2~-(aminocarbonyl)-N~1~-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.524999
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.95390576
• LogD (pH = 7.4): 0.9543584
• Log P: 0.9543642
• Molar Refractivity: 87.1156 cm^3
• Polarizability: 34.33288 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.08
• LOG S: -2.87
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 4