2-chloro-N-[2-({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}formamido)ethyl]benzamide

• ChemBase ID: 437053
• Molecular Formular: C16H19ClN4O2S
• Molecular Mass: 366.86566
• Monoisotopic Mass: 366.09172455
• SMILES: c1(nc(sc1)CN(C)C)C(=O)NCCNC(=O)c1c(Cl)cccc1
• Canonical SMILES: CN(Cc1scc(n1)C(=O)NCCNC(=O)c1ccccc1Cl)C
• InChI: InChI=1S/C16H19ClN4O2S/c1-21(2)9-14-20-13(10-24-14)16(23)19-8-7-18-15(22)11-5-3-4-6-12(11)17/h3-6,10H,7-9H2,1-2H3,(H,18,22)(H,19,23)
• InChIKey: TXNXFNGESNWLTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}formamido)ethyl]benzamide
• IUPAC Traditional name: 2-chloro-N-[2-({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}formamido)ethyl]benzamide
• Synonyms: N-{2-[(2-chlorobenzoyl)amino]ethyl}-2-[(dimethylamino)methyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.80078346
• LogD (pH = 7.4): 1.5597297
• Log P: 1.5868504
• Molar Refractivity: 95.6081 cm^3
• Polarizability: 36.074085 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.511044

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.85
• LOG S: -2.6
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7