N-(6-methylheptan-2-yl)-2-[2-(1H-pyrrol-1-yl)-1,3-thiazol-5-yl]acetamide

• ChemBase ID: 221785
• Molecular Formular: C17H25N3OS
• Molecular Mass: 319.4649
• Monoisotopic Mass: 319.17183344
• SMILES: c1(ncc(s1)CC(=O)NC(CCCC(C)C)C)n1cccc1
• Canonical SMILES: CC(NC(=O)Cc1cnc(s1)n1cccc1)CCCC(C)C
• InChI: InChI=1S/C17H25N3OS/c1-13(2)7-6-8-14(3)19-16(21)11-15-12-18-17(22-15)20-9-4-5-10-20/h4-5,9-10,12-14H,6-8,11H2,1-3H3,(H,19,21)
• InChIKey: HVTQXCBFXOOHMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-methylheptan-2-yl)-2-[2-(1H-pyrrol-1-yl)-1,3-thiazol-5-yl]acetamide
• IUPAC Traditional name: N-(6-methylheptan-2-yl)-2-[2-(pyrrol-1-yl)-1,3-thiazol-5-yl]acetamide

Database IDs

• PubChem SID: 164277695
• PubChem CID: 42648900

CALCULATED PROPERTIES

• Acid pKa: 15.739778
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.730717
• LogD (pH = 7.4): 3.7309964
• Log P: 3.731
• Molar Refractivity: 100.3457 cm^3
• Polarizability: 35.03941 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds