2-amino-N-[1-(furan-2-ylmethyl)piperidin-4-yl]-4-methyl-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 488336
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: n1c(sc2c1c(cc(C(=O)NC1CCN(Cc3occc3)CC1)c2)C)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)NC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C19H22N4O2S/c1-12-9-13(10-16-17(12)22-19(20)26-16)18(24)21-14-4-6-23(7-5-14)11-15-3-2-8-25-15/h2-3,8-10,14H,4-7,11H2,1H3,(H2,20,22)(H,21,24)
• InChIKey: UQPUBNONEKGXGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[1-(furan-2-ylmethyl)piperidin-4-yl]-4-methyl-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: 2-amino-N-[1-(furan-2-ylmethyl)piperidin-4-yl]-4-methyl-1,3-benzothiazole-6-carboxamide
• Synonyms: 2-amino-N-[1-(2-furylmethyl)piperidin-4-yl]-4-methyl-1,3-benzothiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.806915
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.076363154
• LogD (pH = 7.4): 1.7119583
• Log P: 2.3680594
• Molar Refractivity: 102.7733 cm^3
• Polarizability: 39.65238 Å^3
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.7
• LOG S: -3.35
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 4