N-benzyl-2-chloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

• ChemBase ID: 251515
• Molecular Formular: C16H17ClN2OS
• Molecular Mass: 320.83698
• Monoisotopic Mass: 320.07501185
• SMILES: c1(nc2c(s1)CCCC2)N(C(=O)CCl)Cc1ccccc1
• Canonical SMILES: ClCC(=O)N(c1nc2c(s1)CCCC2)Cc1ccccc1
• InChI: InChI=1S/C16H17ClN2OS/c17-10-15(20)19(11-12-6-2-1-3-7-12)16-18-13-8-4-5-9-14(13)21-16/h1-3,6-7H,4-5,8-11H2
• InChIKey: NBRWJLNIGJVUAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-chloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
• IUPAC Traditional name: N-benzyl-2-chloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
• Synonyms: N-benzyl-2-chloro-N-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylacetamide

Database IDs

• MDL Number: MFCD08262835
• PubChem SID: 164307425
• PubChem CID: 9504093

CALCULATED PROPERTIES

• Acid pKa: 16.437504
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.13849
• LogD (pH = 7.4): 4.1384916
• Log P: 4.1384916
• Molar Refractivity: 85.0809 cm^3
• Polarizability: 32.743645 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.889

Product Information

• Purity: 95%