1-[5-(4-chloro-3-nitrobenzoyl)-4-methyl-1,3-thiazol-2-yl]piperidine

• ChemBase ID: 232596
• Molecular Formular: C16H16ClN3O3S
• Molecular Mass: 365.83454
• Monoisotopic Mass: 365.06009007
• SMILES: c1(sc(c(n1)C)C(=O)c1cc([N+](=O)[O-])c(cc1)Cl)N1CCCCC1
• Canonical SMILES: Cc1nc(sc1C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)N1CCCCC1
• InChI: InChI=1S/C16H16ClN3O3S/c1-10-15(24-16(18-10)19-7-3-2-4-8-19)14(21)11-5-6-12(17)13(9-11)20(22)23/h5-6,9H,2-4,7-8H2,1H3
• InChIKey: RKNJEVXITZKGSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(4-chloro-3-nitrobenzoyl)-4-methyl-1,3-thiazol-2-yl]piperidine
• IUPAC Traditional name: 1-[5-(4-chloro-3-nitrobenzoyl)-4-methyl-1,3-thiazol-2-yl]piperidine
• Synonyms: (4-chloro-3-nitrophenyl)(4-methyl-2-piperidin-1-yl-1,3-thiazol-5-yl)methanone

Database IDs

• MDL Number: MFCD04623504
• PubChem SID: 164288506
• PubChem CID: 2398056

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.541857
• LogD (pH = 7.4): 4.5418897
• Log P: 4.54189
• Molar Refractivity: 94.3909 cm^3
• Polarizability: 35.014004 Å^3
• Polar Surface Area: 79.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.63

Product Information

• Purity: 95%