2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(azepan-1-yl)ethyl]-N-methylacetamide

• ChemBase ID: 642704
• Molecular Formular: C13H23N5OS2
• Molecular Mass: 329.48462
• Monoisotopic Mass: 329.13440238
• SMILES: s1c(nnc1N)SCC(=O)N(CCN1CCCCCC1)C
• Canonical SMILES: O=C(N(CCN1CCCCCC1)C)CSc1nnc(s1)N
• InChI: InChI=1S/C13H23N5OS2/c1-17(8-9-18-6-4-2-3-5-7-18)11(19)10-20-13-16-15-12(14)21-13/h2-10H2,1H3,(H2,14,15)
• InChIKey: IVLSCUYBJWDLIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(azepan-1-yl)ethyl]-N-methylacetamide
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(azepan-1-yl)ethyl]-N-methylacetamide
• Synonyms: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-(2-azepan-1-ylethyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.45042
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8993
• LogD (pH = 7.4): -0.16284595
• Log P: 1.0367213
• Molar Refractivity: 90.405 cm^3
• Polarizability: 33.763306 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -3.05
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 6