N-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-[N-(2-methylpropyl)acetamido]-1,3-thiazole-5-carboxamide

• ChemBase ID: 223866
• Molecular Formular: C21H26N4O2S
• Molecular Mass: 398.52174
• Monoisotopic Mass: 398.17764709
• SMILES: c1(sc(c(n1)C)C(=O)NCCc1c[nH]c2c1cccc2)N(C(=O)C)CC(C)C
• Canonical SMILES: CC(CN(c1nc(c(s1)C(=O)NCCc1c[nH]c2c1cccc2)C)C(=O)C)C
• InChI: InChI=1S/C21H26N4O2S/c1-13(2)12-25(15(4)26)21-24-14(3)19(28-21)20(27)22-10-9-16-11-23-18-8-6-5-7-17(16)18/h5-8,11,13,23H,9-10,12H2,1-4H3,(H,22,27)
• InChIKey: GHYAKVMOHTWKDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-[N-(2-methylpropyl)acetamido]-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-[N-(2-methylpropyl)acetamido]-1,3-thiazole-5-carboxamide

Database IDs

• PubChem SID: 164279776
• PubChem CID: 49652552

CALCULATED PROPERTIES

• Acid pKa: 13.243711
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1123905
• LogD (pH = 7.4): 3.11239
• Log P: 3.1123905
• Molar Refractivity: 111.2676 cm^3
• Polarizability: 43.44388 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds