1-{[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl}-1,4-diazepane

• ChemBase ID: 236080
• Molecular Formular: C12H21N3OS
• Molecular Mass: 255.37964
• Monoisotopic Mass: 255.14053331
• SMILES: n1c(scc1CN1CCCNCC1)C(OC)C
• Canonical SMILES: COC(c1scc(n1)CN1CCNCCC1)C
• InChI: InChI=1S/C12H21N3OS/c1-10(16-2)12-14-11(9-17-12)8-15-6-3-4-13-5-7-15/h9-10,13H,3-8H2,1-2H3
• InChIKey: KUKYVKYUPJHOOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196506
• PubChem SID: 164291990
• PubChem CID: 71755634

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6167343
• LogD (pH = 7.4): -1.8160558
• Log P: 0.6966461
• Molar Refractivity: 70.2957 cm^3
• Polarizability: 27.694221 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.322

Product Information

• Purity: 95%