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

• ChemBase ID: 263283
• Molecular Formular: C8H13N3S
• Molecular Mass: 183.27392
• Monoisotopic Mass: 183.08301843
• SMILES: c1(N2CCCNCC2)nccs1
• Canonical SMILES: N1CCCN(CC1)c1nccs1
• InChI: InChI=1S/C8H13N3S/c1-2-9-3-6-11(5-1)8-10-4-7-12-8/h4,7,9H,1-3,5-6H2
• InChIKey: YFODOQRAEQFQHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09729966
• PubChem SID: 164319193
• PubChem CID: 16783263

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.223994
• LogD (pH = 7.4): -1.1191729
• Log P: 0.94836384
• Molar Refractivity: 50.7891 cm^3
• Polarizability: 19.248545 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.567

Product Information

• Purity: 95%