N-(1,1-dioxo-1λ6-thiolan-3-yl)-2-(piperazin-1-yl)acetamide dihydrochloride

• ChemBase ID: 276666
• Molecular Formular: C10H21Cl2N3O3S
• Molecular Mass: 334.26304
• Monoisotopic Mass: 333.06806791
• SMILES: S1(=O)(=O)CC(NC(=O)CN2CCNCC2)CC1.Cl.Cl
• Canonical SMILES: O=C(NC1CCS(=O)(=O)C1)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C10H19N3O3S.2ClH/c14-10(7-13-4-2-11-3-5-13)12-9-1-6-17(15,16)8-9;;/h9,11H,1-8H2,(H,12,14);2*1H
• InChIKey: MQWHRCULAPPPIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-2-(piperazin-1-yl)acetamide dihydrochloride
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-2-(piperazin-1-yl)acetamide dihydrochloride
• Synonyms: N-(1,1-dioxo-1$l^{6}-thiolan-3-yl)-2-(piperazin-1-yl)acetamide dihydrochloride

Database IDs

• MDL Number: MFCD19382263
• PubChem SID: 164332576
• PubChem CID: 54594292

CALCULATED PROPERTIES

• Acid pKa: 14.972354
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.5972133
• LogD (pH = 7.4): -3.9989617
• Log P: -2.6709585
• Molar Refractivity: 64.098 cm^3
• Polarizability: 26.193066 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261 - 263°C
• Hydrophobicity(logP): -2.603

Product Information

• Purity: 95%