N-[2-(azepan-1-yl)ethyl]-N-(propan-2-yl)-1,2,3-thiadiazole-4-carboxamide

• ChemBase ID: 452649
• Molecular Formular: C14H24N4OS
• Molecular Mass: 296.43156
• Monoisotopic Mass: 296.16708241
• SMILES: c1(C(=O)N(CCN2CCCCCC2)C(C)C)nnsc1
• Canonical SMILES: CC(N(C(=O)c1nnsc1)CCN1CCCCCC1)C
• InChI: InChI=1S/C14H24N4OS/c1-12(2)18(14(19)13-11-20-16-15-13)10-9-17-7-5-3-4-6-8-17/h11-12H,3-10H2,1-2H3
• InChIKey: RUULGPUFJBDRMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)ethyl]-N-(propan-2-yl)-1,2,3-thiadiazole-4-carboxamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)ethyl]-N-isopropyl-1,2,3-thiadiazole-4-carboxamide
• Synonyms: N-(2-azepan-1-ylethyl)-N-isopropyl-1,2,3-thiadiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5786338
• LogD (pH = 7.4): 1.1643612
• Log P: 2.3327885
• Molar Refractivity: 82.7853 cm^3
• Polarizability: 31.184004 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.8
• LOG S: -2.9
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5