5-(5-cyclopentaneamido-1-methyl-1H-1,3-benzodiazol-2-yl)-4-ethoxy-1-methyl-1H-pyrrole-3-carboxamide

• ChemBase ID: 222842
• Molecular Formular: C22H27N5O3
• Molecular Mass: 409.48148
• Monoisotopic Mass: 409.21138975
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)C2CCCC2)c3)c(c(cn1C)C(=O)N)OCC
• Canonical SMILES: CCOc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C1CCCC1)C)C(=O)N
• InChI: InChI=1S/C22H27N5O3/c1-4-30-19-15(20(23)28)12-26(2)18(19)21-25-16-11-14(9-10-17(16)27(21)3)24-22(29)13-7-5-6-8-13/h9-13H,4-8H2,1-3H3,(H2,23,28)(H,24,29)
• InChIKey: QNSJQRMOJBAPLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-cyclopentaneamido-1-methyl-1H-1,3-benzodiazol-2-yl)-4-ethoxy-1-methyl-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 5-(5-cyclopentaneamido-1-methyl-1,3-benzodiazol-2-yl)-4-ethoxy-1-methylpyrrole-3-carboxamide

Database IDs

• PubChem SID: 164278752
• PubChem CID: 45490515

CALCULATED PROPERTIES

• Acid pKa: 12.864947
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6522863
• LogD (pH = 7.4): 2.6874642
• Log P: 2.6879325
• Molar Refractivity: 126.2542 cm^3
• Polarizability: 44.84711 Å^3
• Polar Surface Area: 104.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds