1-(furan-2-ylmethyl)-N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)piperidine-4-carboxamide

• ChemBase ID: 488164
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: c12nc(cn1ncs2)C(NC(=O)C1CCN(Cc2occc2)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NC(c1cn2c(n1)scn2)C
• InChI: InChI=1S/C17H21N5O2S/c1-12(15-10-22-17(20-15)25-11-18-22)19-16(23)13-4-6-21(7-5-13)9-14-3-2-8-24-14/h2-3,8,10-13H,4-7,9H2,1H3,(H,19,23)
• InChIKey: HDKJEGQHPXRYLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)piperidine-4-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.809234
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0829617
• LogD (pH = 7.4): 0.68836296
• Log P: 1.648894
• Molar Refractivity: 116.2278 cm^3
• Polarizability: 36.191483 Å^3
• Polar Surface Area: 75.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.87
• LOG S: -2.56
• Polar Surface Area: 75.67 Å^2
• Rotatable Bonds: 5