N-benzyl-N-cyclopentyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 702231
• Molecular Formular: C21H27N3OS
• Molecular Mass: 369.52358
• Monoisotopic Mass: 369.1874835
• SMILES: c1(C(=O)N(Cc2ccccc2)C2CCCC2)sc(nc1)CN1CCCC1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)N(C1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C21H27N3OS/c25-21(19-14-22-20(26-19)16-23-12-6-7-13-23)24(18-10-4-5-11-18)15-17-8-2-1-3-9-17/h1-3,8-9,14,18H,4-7,10-13,15-16H2
• InChIKey: UNJCICQGQDPVHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-cyclopentyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-benzyl-N-cyclopentyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• Synonyms: N-benzyl-N-cyclopentyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5108404
• LogD (pH = 7.4): 3.5091362
• Log P: 3.562006
• Molar Refractivity: 106.3588 cm^3
• Polarizability: 40.87058 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.27
• LOG S: -4.69
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6