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

• ChemBase ID: 572730
• Molecular Formular: C16H25N5OS
• Molecular Mass: 335.4676
• Monoisotopic Mass: 335.17798145
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C16H25N5OS/c1-11(2)20-8-5-13(6-9-20)15(22)17-7-4-14-10-21-16(18-14)23-12(3)19-21/h10-11,13H,4-9H2,1-3H3,(H,17,22)
• InChIKey: RQUZTOITQONVEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)piperidine-4-carboxamide
• Synonyms: 1-isopropyl-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.318822
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9488516
• LogD (pH = 7.4): -0.6290833
• Log P: 1.4288704
• Molar Refractivity: 113.0379 cm^3
• Polarizability: 35.14314 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.0
• LOG S: -2.5
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 5