N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 327592
• Molecular Formular: C21H25N3O2S
• Molecular Mass: 383.5071
• Monoisotopic Mass: 383.16674806
• SMILES: C(=O)(N(CC1CCN(Cc2oc(cc2)C)CC1)C)c1cc2scnc2cc1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CN(C(=O)c1ccc2c(c1)scn2)C
• InChI: InChI=1S/C21H25N3O2S/c1-15-3-5-18(26-15)13-24-9-7-16(8-10-24)12-23(2)21(25)17-4-6-19-20(11-17)27-14-22-19/h3-6,11,14,16H,7-10,12-13H2,1-2H3
• InChIKey: TWFVNLHIOWTPJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-1,3-benzothiazole-6-carboxamide
• Synonyms: N-methyl-N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)-1,3-benzothiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.05109065
• LogD (pH = 7.4): 1.8104186
• Log P: 2.8831522
• Molar Refractivity: 108.4228 cm^3
• Polarizability: 42.208714 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0

供应商提供(Chembridge)

• Log P: 2.15
• LOG S: -3.83
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0