N3-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)piperidine-1,3-dicarboxamide

• ChemBase ID: 750476
• Molecular Formular: C14H22N4O2S2
• Molecular Mass: 342.48008
• Monoisotopic Mass: 342.11841796
• SMILES: N1(C(=O)N)CC(C(=O)NCCc2nc(sc2)CSC)CCC1
• Canonical SMILES: CSCc1scc(n1)CCNC(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C14H22N4O2S2/c1-21-9-12-17-11(8-22-12)4-5-16-13(19)10-3-2-6-18(7-10)14(15)20/h8,10H,2-7,9H2,1H3,(H2,15,20)(H,16,19)
• InChIKey: KRDMZICKGREATI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)piperidine-1,3-dicarboxamide
• Synonyms: N~3~-(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9891
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.16756018
• LogD (pH = 7.4): 0.16765846
• Log P: 0.16765971
• Molar Refractivity: 88.8019 cm^3
• Polarizability: 34.31824 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.54
• LOG S: -2.55
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6