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

• ChemBase ID: 263225
• Molecular Formular: C9H15N3S
• Molecular Mass: 197.3005
• Monoisotopic Mass: 197.0986685
• SMILES: c1(nc(cs1)C)N1CCCNCC1
• Canonical SMILES: Cc1csc(n1)N1CCNCCC1
• InChI: InChI=1S/C9H15N3S/c1-8-7-13-9(11-8)12-5-2-3-10-4-6-12/h7,10H,2-6H2,1H3
• InChIKey: AOOHBXBPTPTBLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane
• Synonyms: 2-(1,4-diazepan-1-yl)-4-methyl-1,3-thiazole

Database IDs

• MDL Number: MFCD09734448
• PubChem SID: 164319135
• PubChem CID: 16787685

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0929918
• LogD (pH = 7.4): -0.9914466
• Log P: 1.079734
• Molar Refractivity: 55.3806 cm^3
• Polarizability: 21.002676 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.066

Product Information

• Purity: 95%