4-{4-[(pyridin-2-ylsulfanyl)methyl]-1,3-thiazol-2-yl}morpholine

• ChemBase ID: 86101
• Molecular Formular: C13H15N3OS2
• Molecular Mass: 293.4077
• Monoisotopic Mass: 293.06565412
• SMILES: n1c(N2CCOCC2)scc1CSc1ncccc1
• Canonical SMILES: O1CCN(CC1)c1scc(n1)CSc1ccccn1
• InChI: InChI=1S/C13H15N3OS2/c1-2-4-14-12(3-1)18-9-11-10-19-13(15-11)16-5-7-17-8-6-16/h1-4,10H,5-9H2
• InChIKey: RRGCCPGBEGTESU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(pyridin-2-ylsulfanyl)methyl]-1,3-thiazol-2-yl}morpholine
• IUPAC Traditional name: 4-{4-[(pyridin-2-ylsulfanyl)methyl]-1,3-thiazol-2-yl}morpholine
• Synonyms: 4-{4-[(2-pyridylthio)methyl]-1,3-thiazol-2-yl}morpholine

Database IDs

• MDL Number: MFCD00203642
• PubChem SID: 162073217
• PubChem CID: 43811180

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7019205
• LogD (pH = 7.4): 2.705401
• Log P: 2.7054453
• Molar Refractivity: 79.3963 cm^3
• Polarizability: 30.179298 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true