2-(methylsulfanyl)-N-(piperidin-4-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 730417
• Molecular Formular: C10H15N3OS2
• Molecular Mass: 257.3756
• Monoisotopic Mass: 257.06565412
• SMILES: c1(nc(sc1)SC)C(=O)NC1CCNCC1
• Canonical SMILES: CSc1scc(n1)C(=O)NC1CCNCC1
• InChI: InChI=1S/C10H15N3OS2/c1-15-10-13-8(6-16-10)9(14)12-7-2-4-11-5-3-7/h6-7,11H,2-5H2,1H3,(H,12,14)
• InChIKey: WUHALCGNYNHATH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-N-(piperidin-4-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-(methylsulfanyl)-N-(piperidin-4-yl)-1,3-thiazole-4-carboxamide
• Synonyms: 2-(methylthio)-N-4-piperidinyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.364786
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.171772
• LogD (pH = 7.4): -1.4874526
• Log P: 1.0484306
• Molar Refractivity: 67.2581 cm^3
• Polarizability: 25.913475 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.72
• LOG S: -2.39
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2