1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 536724
• Molecular Formular: C16H18N6OS2
• Molecular Mass: 374.48372
• Monoisotopic Mass: 374.09835123
• SMILES: c1(C(=O)N2CC(c3n(Cc4ncsc4)ccn3)CCC2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C16H18N6OS2/c1-11-14(25-20-19-11)16(23)22-5-2-3-12(7-22)15-17-4-6-21(15)8-13-9-24-10-18-13/h4,6,9-10,12H,2-3,5,7-8H2,1H3
• InChIKey: JQGITVBJIDKLRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• Synonyms: 1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.60134846
• LogD (pH = 7.4): 1.2165738
• Log P: 1.2424036
• Molar Refractivity: 96.8366 cm^3
• Polarizability: 36.005146 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.34
• LOG S: -2.95
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4