2-{1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl}-1-(piperazin-1-yl)ethan-1-one hydrochloride

• ChemBase ID: 37832
• Molecular Formular: C16H27ClN4O4S
• Molecular Mass: 406.92798
• Monoisotopic Mass: 406.14415404
• SMILES: o1c(c(c(n1)C)S(=O)(=O)N1CCC(CC1)CC(=O)N1CCNCC1)C.Cl
• Canonical SMILES: O=C(N1CCNCC1)CC1CCN(CC1)S(=O)(=O)c1c(C)noc1C.Cl
• InChI: InChI=1S/C16H26N4O4S.ClH/c1-12-16(13(2)24-18-12)25(22,23)20-7-3-14(4-8-20)11-15(21)19-9-5-17-6-10-19;/h14,17H,3-11H2,1-2H3;1H
• InChIKey: YFPQABYAERMKLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl}-1-(piperazin-1-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-[1-(dimethyl-1,2-oxazol-4-ylsulfonyl)piperidin-4-yl]-1-(piperazin-1-yl)ethanone hydrochloride
• Synonyms: 1-({1-[(3,5-Dimethylisoxazol-4-yl)sulfonyl]-piperidin-4-yl}acetyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD12028345
• PubChem SID: 161001139
• PubChem CID: 46737030

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1865988
• LogD (pH = 7.4): -1.4725424
• Log P: -0.9117011
• Molar Refractivity: 94.5205 cm^3
• Polarizability: 36.764275 Å^3
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false