N-(2H-1,3-benzodioxol-5-yl)-5-(piperidin-4-yl)-1,3,4-thiadiazole-2-carboxamide hydrochloride

• ChemBase ID: 55393
• Molecular Formular: C15H17ClN4O3S
• Molecular Mass: 368.83848
• Monoisotopic Mass: 368.0709891
• SMILES: s1c(nnc1C(=O)Nc1cc2c(cc1)OCO2)C1CCNCC1.Cl
• Canonical SMILES: O=C(c1nnc(s1)C1CCNCC1)Nc1ccc2c(c1)OCO2.Cl
• InChI: InChI=1S/C15H16N4O3S.ClH/c20-13(17-10-1-2-11-12(7-10)22-8-21-11)15-19-18-14(23-15)9-3-5-16-6-4-9;/h1-2,7,9,16H,3-6,8H2,(H,17,20);1H
• InChIKey: PKDXKIBBCRRGMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-5-(piperidin-4-yl)-1,3,4-thiadiazole-2-carboxamide hydrochloride
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-5-(piperidin-4-yl)-1,3,4-thiadiazole-2-carboxamide hydrochloride
• Synonyms: N-1,3-Benzodioxol-5-yl-5-piperidin-4-yl-1,3,4-thiadiazole-2-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD16039373
• PubChem SID: 162060156
• PubChem CID: 50998539

CALCULATED PROPERTIES

• Acid pKa: 8.889973
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1269581
• LogD (pH = 7.4): -1.1788948
• Log P: 0.017680999
• Molar Refractivity: 87.0391 cm^3
• Polarizability: 32.35582 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false