4-methyl-5-{4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}-1,3-thiazol-2-amine

• ChemBase ID: 507010
• Molecular Formular: C16H18N6OS2
• Molecular Mass: 374.48372
• Monoisotopic Mass: 374.09835123
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)c3cscc3)CC2)c(nc(s1)N)C
• Canonical SMILES: Nc1nc(c(s1)C(=O)N1CCC(CC1)n1nnc(c1)c1cscc1)C
• InChI: InChI=1S/C16H18N6OS2/c1-10-14(25-16(17)18-10)15(23)21-5-2-12(3-6-21)22-8-13(19-20-22)11-4-7-24-9-11/h4,7-9,12H,2-3,5-6H2,1H3,(H2,17,18)
• InChIKey: DESSKLFCPGZHTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-{4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-methyl-5-{4-[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]piperidine-1-carbonyl}-1,3-thiazol-2-amine
• Synonyms: 4-methyl-5-({4-[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}carbonyl)-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.825464
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7172014
• LogD (pH = 7.4): 1.7195194
• Log P: 1.719549
• Molar Refractivity: 109.3389 cm^3
• Polarizability: 37.5182 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.73
• LOG S: -2.55
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 3