N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 654795
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: c12nc(cn1ccs2)CNC(=O)c1c(C2CNCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1C1CNCC1)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C17H18N4OS/c22-16(19-10-13-11-21-7-8-23-17(21)20-13)15-4-2-1-3-14(15)12-5-6-18-9-12/h1-4,7-8,11-12,18H,5-6,9-10H2,(H,19,22)
• InChIKey: CHCUPOGZRSGOGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(pyrrolidin-3-yl)benzamide
• Synonyms: N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-(3-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.962072
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8327386
• LogD (pH = 7.4): -1.4588621
• Log P: 1.411962
• Molar Refractivity: 102.3209 cm^3
• Polarizability: 34.32788 Å^3
• Polar Surface Area: 58.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.46
• LOG S: -3.68
• Polar Surface Area: 58.43 Å^2
• Rotatable Bonds: 4