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

• ChemBase ID: 271366
• Molecular Formular: C10H17N3S
• Molecular Mass: 211.32708
• Monoisotopic Mass: 211.11431856
• SMILES: n1c(csc1C)CN1CCCNCC1
• Canonical SMILES: Cc1scc(n1)CN1CCNCCC1
• InChI: InChI=1S/C10H17N3S/c1-9-12-10(8-14-9)7-13-5-2-3-11-4-6-13/h8,11H,2-7H2,1H3
• InChIKey: ZXMRSRLKEACDHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11170982
• PubChem SID: 164327276
• PubChem CID: 28781808

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2023222
• LogD (pH = 7.4): -2.216144
• Log P: 0.30200335
• Molar Refractivity: 59.3484 cm^3
• Polarizability: 23.231133 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.715

Product Information

• Purity: 95%