4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)piperazine-1-carboxamide

• ChemBase ID: 776794
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: C(=O)(N1CCN(Cc2nc(sc2)C)CC1)Nc1cc2c(NC(=O)C2)cc1
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)NC(=O)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C18H21N5O2S/c1-12-19-15(11-26-12)10-22-4-6-23(7-5-22)18(25)20-14-2-3-16-13(8-14)9-17(24)21-16/h2-3,8,11H,4-7,9-10H2,1H3,(H,20,25)(H,21,24)
• InChIKey: VTJAQDPKMPKCKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)piperazine-1-carboxamide
• IUPAC Traditional name: 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(2-oxo-1,3-dihydroindol-5-yl)piperazine-1-carboxamide
• Synonyms: 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.97172
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.630616
• LogD (pH = 7.4): 0.85473114
• Log P: 0.8584893
• Molar Refractivity: 102.7076 cm^3
• Polarizability: 37.82301 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.25
• LOG S: -3.0
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 3