2-methyl-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 435165
• Molecular Formular: C16H19N3OS
• Molecular Mass: 301.40656
• Monoisotopic Mass: 301.12488324
• SMILES: c1(nc(sc1)C)C(=O)NCc1cc(N2CCCC2)ccc1
• Canonical SMILES: Cc1scc(n1)C(=O)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C16H19N3OS/c1-12-18-15(11-21-12)16(20)17-10-13-5-4-6-14(9-13)19-7-2-3-8-19/h4-6,9,11H,2-3,7-8,10H2,1H3,(H,17,20)
• InChIKey: NWNFORBRVVBJCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-methyl-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-1,3-thiazole-4-carboxamide
• Synonyms: 2-methyl-N-(3-pyrrolidin-1-ylbenzyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.619537
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3601787
• LogD (pH = 7.4): 2.4522743
• Log P: 2.4535844
• Molar Refractivity: 85.8924 cm^3
• Polarizability: 31.925438 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.03
• LOG S: -3.13
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4