5-(piperazin-1-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one hydrochloride

• ChemBase ID: 233285
• Molecular Formular: C15H21ClN4OS
• Molecular Mass: 340.87144
• Monoisotopic Mass: 340.11245999
• SMILES: c12c(c(=O)[nH]c(n1)CN1CCNCC1)c1c(s2)CCCC1.Cl
• Canonical SMILES: O=c1[nH]c(CN2CCNCC2)nc2c1c1CCCCc1s2.Cl
• InChI: InChI=1S/C15H20N4OS.ClH/c20-14-13-10-3-1-2-4-11(10)21-15(13)18-12(17-14)9-19-7-5-16-6-8-19;/h16H,1-9H2,(H,17,18,20);1H
• InChIKey: JSXQXQIYYRETCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperazin-1-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one hydrochloride
• IUPAC Traditional name: 5-(piperazin-1-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one hydrochloride
• Synonyms: 2-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one hydrochloride

Database IDs

• MDL Number: MFCD08445330
• PubChem SID: 164289195
• PubChem CID: 20847931

CALCULATED PROPERTIES

• Acid pKa: 9.548571
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4482362
• LogD (pH = 7.4): -0.119479895
• Log P: 1.1103461
• Molar Refractivity: 85.2603 cm^3
• Polarizability: 31.686102 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.43

Product Information

• Purity: 95%
• Salt Data: HCl