2-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 624340
• Molecular Formular: C18H24N4OS
• Molecular Mass: 344.47436
• Monoisotopic Mass: 344.16708241
• SMILES: c1(nc(cs1)C(=O)N)N1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: CC(c1ccc(cc1)NC1CCCN(C1)c1scc(n1)C(=O)N)C
• InChI: InChI=1S/C18H24N4OS/c1-12(2)13-5-7-14(8-6-13)20-15-4-3-9-22(10-15)18-21-16(11-24-18)17(19)23/h5-8,11-12,15,20H,3-4,9-10H2,1-2H3,(H2,19,23)
• InChIKey: GWHBUOBYNBZRQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-1,3-thiazole-4-carboxamide
• Synonyms: 2-{3-[(4-isopropylphenyl)amino]-1-piperidinyl}-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.215775
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5456462
• LogD (pH = 7.4): 3.6444776
• Log P: 3.6458957
• Molar Refractivity: 99.5595 cm^3
• Polarizability: 36.74933 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.85
• LOG S: -3.29
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5