N-{1-[2-(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}-4-sulfanylbutanamide

• ChemBase ID: 313200
• Molecular Formular: C17H22Cl2N2O3S
• Molecular Mass: 405.33918
• Monoisotopic Mass: 404.07281893
• SMILES: c1c(cc(c(c1)OCC(=O)N1CCC(CC1)NC(=O)CCCS)Cl)Cl
• Canonical SMILES: SCCCC(=O)NC1CCN(CC1)C(=O)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C17H22Cl2N2O3S/c18-12-3-4-15(14(19)10-12)24-11-17(23)21-7-5-13(6-8-21)20-16(22)2-1-9-25/h3-4,10,13,25H,1-2,5-9,11H2,(H,20,22)
• InChIKey: ZPXCEHMKUTXHRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}-4-sulfanylbutanamide
• IUPAC Traditional name: N-{1-[2-(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}-4-sulfanylbutanamide
• Synonyms: K-Ras(G12C) inhibitor 6

Database IDs

• CAS Number: No

CALCULATED PROPERTIES

• Acid pKa: 10.196463
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1318681
• LogD (pH = 7.4): 2.131233
• Log P: 2.1318765
• Molar Refractivity: 101.8418 cm^3
• Polarizability: 39.84329 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Rho

Product Information

• Salt Data: Free Base