1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane

• ChemBase ID: 271367
• Molecular Formular: C11H19N3S
• Molecular Mass: 225.35366
• Monoisotopic Mass: 225.12996862
• SMILES: n1c(csc1CC)CN1CCCNCC1
• Canonical SMILES: CCc1scc(n1)CN1CCNCCC1
• InChI: InChI=1S/C11H19N3S/c1-2-11-13-10(9-15-11)8-14-6-3-4-12-5-7-14/h9,12H,2-8H2,1H3
• InChIKey: LQTZNJXBZGPXRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane
• IUPAC Traditional name: 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane
• Synonyms: 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane

Database IDs

• MDL Number: MFCD11211707
• PubChem SID: 164327277
• PubChem CID: 43162457

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.452808
• LogD (pH = 7.4): -1.5139799
• Log P: 1.0025392
• Molar Refractivity: 63.9753 cm^3
• Polarizability: 25.071985 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.243

Product Information

• Purity: 95%