N-methyl-4-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase ID: 779646
• Molecular Formular: C15H19N5O2S
• Molecular Mass: 333.40866
• Monoisotopic Mass: 333.12594587
• SMILES: c1(nc(sc1)NC)C(=O)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C15H19N5O2S/c1-16-15-18-11(9-23-15)14(22)20-6-3-4-10(8-20)12(21)13-17-5-7-19(13)2/h5,7,9-10H,3-4,6,8H2,1-2H3,(H,16,18)
• InChIKey: FAHDVYCUSYTARU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: N-methyl-4-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• Synonyms: (1-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-3-piperidinyl)(1-methyl-1H-imidazol-2-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574263
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.92271876
• LogD (pH = 7.4): 0.93870914
• Log P: 0.9389176
• Molar Refractivity: 88.807 cm^3
• Polarizability: 32.578175 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.23
• LOG S: -1.89
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4