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

• ChemBase ID: 223170
• Molecular Formular: C18H22N4OS
• Molecular Mass: 342.45848
• Monoisotopic Mass: 342.15143234
• SMILES: c1(sc(nc1C)NC(C)C)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CC(Nc1nc(c(s1)C(=O)NCCc1c[nH]c2c1cccc2)C)C
• InChI: InChI=1S/C18H22N4OS/c1-11(2)21-18-22-12(3)16(24-18)17(23)19-9-8-13-10-20-15-7-5-4-6-14(13)15/h4-7,10-11,20H,8-9H2,1-3H3,(H,19,23)(H,21,22)
• InChIKey: CDMGUDBYAQODDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279080
• PubChem CID: 49652031

CALCULATED PROPERTIES

• Acid pKa: 14.26068
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.0122874
• LogD (pH = 7.4): 3.0124695
• Log P: 3.012472
• Molar Refractivity: 98.9057 cm^3
• Polarizability: 37.84151 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds