1-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane

• ChemBase ID: 74240
• Molecular Formular: C13H16N4S
• Molecular Mass: 260.35794
• Monoisotopic Mass: 260.10956753
• SMILES: n1c(N2CCCNCC2)snc1c1ccccc1
• Canonical SMILES: N1CCCN(CC1)c1snc(n1)c1ccccc1
• InChI: InChI=1S/C13H16N4S/c1-2-5-11(6-3-1)12-15-13(18-16-12)17-9-4-7-14-8-10-17/h1-3,5-6,14H,4,7-10H2
• InChIKey: IENGAZSTLAONAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane
• Synonyms: 5-(1,4-diazepan-1-yl)-3-phenyl-1,2,4-thiadiazole; 1-(3-Phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane; 1-(3-Phenyl-1,2,4-thiazol-5-yl)homopiperazine

Database IDs

• CAS Number: 306934-71-4
• MDL Number: MFCD00729015
• PubChem SID: 162039159
• PubChem CID: 2737169

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.34509715
• LogD (pH = 7.4): 0.9046609
• Log P: 2.9185104
• Molar Refractivity: 86.0135 cm^3
• Polarizability: 28.64771 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-81°C

Safety Information

• Storage Warning: Corrosive/Store under Nitrogen

Product Information

• Purity: 97%