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

• ChemBase ID: 254707
• Molecular Formular: C15H20N4OS
• Molecular Mass: 304.4105
• Monoisotopic Mass: 304.13578228
• SMILES: c12c(c(=O)[nH]c(n1)CN1CCNCC1)c1c(s2)CCCC1
• Canonical SMILES: O=c1[nH]c(CN2CCNCC2)nc2c1c1CCCCc1s2
• InChI: InChI=1S/C15H20N4OS/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)
• InChIKey: XRSPTKVDSRUVCC-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
• 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
• Synonyms: 2-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD03443329
• PubChem SID: 164310617
• PubChem CID: 857625

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): 1.429

Product Information

• Purity: 95%