1-(carbamoylmethyl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)piperidine-3-carboxamide

• ChemBase ID: 792732
• Molecular Formular: C14H22N4O2S2
• Molecular Mass: 342.48008
• Monoisotopic Mass: 342.11841796
• SMILES: n1c(csc1CSC)CNC(=O)C1CN(CC(=O)N)CCC1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)C1CCCN(C1)CC(=O)N
• InChI: InChI=1S/C14H22N4O2S2/c1-21-9-13-17-11(8-22-13)5-16-14(20)10-3-2-4-18(6-10)7-12(15)19/h8,10H,2-7,9H2,1H3,(H2,15,19)(H,16,20)
• InChIKey: HJORPCHKLIYZJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)piperidine-3-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8404875
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.309744
• LogD (pH = 7.4): -0.6614198
• Log P: -0.29166114
• Molar Refractivity: 89.0614 cm^3
• Polarizability: 34.69172 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.23
• LOG S: -2.81
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 7