N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-5-carboxamide

• ChemBase ID: 465450
• Molecular Formular: C26H32N4OS
• Molecular Mass: 448.62348
• Monoisotopic Mass: 448.22968266
• SMILES: n1c(sc2c1cc(C(=O)N(Cc1cnccc1)CC1CCN(CC1)C1CCCC1)cc2)C
• Canonical SMILES: Cc1nc2c(s1)ccc(c2)C(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H32N4OS/c1-19-28-24-15-22(8-9-25(24)32-19)26(31)30(18-21-5-4-12-27-16-21)17-20-10-13-29(14-11-20)23-6-2-3-7-23/h4-5,8-9,12,15-16,20,23H,2-3,6-7,10-11,13-14,17-18H2,1H3
• InChIKey: APEHIIWXKHNIJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-5-carboxamide
• IUPAC Traditional name: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-5-carboxamide
• Synonyms: N-[(1-cyclopentyl-4-piperidinyl)methyl]-2-methyl-N-(3-pyridinylmethyl)-1,3-benzothiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3564405
• LogD (pH = 7.4): 1.381848
• Log P: 3.8834383
• Molar Refractivity: 129.5792 cm^3
• Polarizability: 51.084366 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.9
• LOG S: -4.99
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6