2-(1,3-thiazol-2-yl)-N-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide

• ChemBase ID: 847386
• Molecular Formular: C15H15N5OS3
• Molecular Mass: 377.5075
• Monoisotopic Mass: 377.04387313
• SMILES: s1c(nnc1NC(=O)N1C(c2nccs2)CCCC1)c1sccc1
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)Nc1nnc(s1)c1cccs1
• InChI: InChI=1S/C15H15N5OS3/c21-15(17-14-19-18-13(24-14)11-5-3-8-22-11)20-7-2-1-4-10(20)12-16-6-9-23-12/h3,5-6,8-10H,1-2,4,7H2,(H,17,19,21)
• InChIKey: KQORJVIETXPDEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-thiazol-2-yl)-N-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide
• IUPAC Traditional name: 2-(1,3-thiazol-2-yl)-N-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide
• Synonyms: 2-(1,3-thiazol-2-yl)-N-[5-(2-thienyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.223517
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1045594
• LogD (pH = 7.4): 3.1041107
• Log P: 3.104732
• Molar Refractivity: 107.2224 cm^3
• Polarizability: 36.34171 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -3.95
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 3