1-(4-methyl-1,3-thiazole-5-carbonyl)-1,4-diazepane dihydrochloride

• ChemBase ID: 274641
• Molecular Formular: C10H17Cl2N3OS
• Molecular Mass: 298.23248
• Monoisotopic Mass: 297.04693854
• SMILES: c1(C(=O)N2CCCNCC2)c(ncs1)C.Cl.Cl
• Canonical SMILES: Cc1ncsc1C(=O)N1CCNCCC1.Cl.Cl
• InChI: InChI=1S/C10H15N3OS.2ClH/c1-8-9(15-7-12-8)10(14)13-5-2-3-11-4-6-13;;/h7,11H,2-6H2,1H3;2*1H
• InChIKey: OQKGTCYXYQCSPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-1,3-thiazole-5-carbonyl)-1,4-diazepane dihydrochloride
• IUPAC Traditional name: 1-(4-methyl-1,3-thiazole-5-carbonyl)-1,4-diazepane dihydrochloride
• Synonyms: 1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-1,4-diazepane dihydrochloride

Database IDs

• MDL Number: MFCD18838925
• PubChem SID: 164330551
• PubChem CID: 54593299

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1610367
• LogD (pH = 7.4): -1.5281299
• Log P: -0.282128
• Molar Refractivity: 60.1346 cm^3
• Polarizability: 22.757425 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): -0.145

Product Information

• Purity: 95%