2-[(dimethylamino)methyl]-N-[3-(1H-indol-1-yl)propyl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 397805
• Molecular Formular: C18H22N4OS
• Molecular Mass: 342.45848
• Monoisotopic Mass: 342.15143234
• SMILES: c1(nc(sc1)CN(C)C)C(=O)NCCCn1ccc2c1cccc2
• Canonical SMILES: CN(Cc1scc(n1)C(=O)NCCCn1ccc2c1cccc2)C
• InChI: InChI=1S/C18H22N4OS/c1-21(2)12-17-20-15(13-24-17)18(23)19-9-5-10-22-11-8-14-6-3-4-7-16(14)22/h3-4,6-8,11,13H,5,9-10,12H2,1-2H3,(H,19,23)
• InChIKey: MTVHACVDCNQHFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylamino)methyl]-N-[3-(1H-indol-1-yl)propyl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-[(dimethylamino)methyl]-N-[3-(indol-1-yl)propyl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-[(dimethylamino)methyl]-N-[3-(1H-indol-1-yl)propyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.286485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5045077
• LogD (pH = 7.4): 2.263744
• Log P: 2.290887
• Molar Refractivity: 97.6768 cm^3
• Polarizability: 38.320194 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.48
• LOG S: -3.81
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7