N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1,1-dioxo-1λ6-thiolan-3-yl)(ethyl)amino]propanamide

• ChemBase ID: 386758
• Molecular Formular: C14H22N4O3S2
• Molecular Mass: 358.47948
• Monoisotopic Mass: 358.11333258
• SMILES: S1(=O)(=O)CC(N(CCC(=O)Nc2sc(nn2)C2CC2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)CCC(=O)Nc1nnc(s1)C1CC1
• InChI: InChI=1S/C14H22N4O3S2/c1-2-18(11-6-8-23(20,21)9-11)7-5-12(19)15-14-17-16-13(22-14)10-3-4-10/h10-11H,2-9H2,1H3,(H,15,17,19)
• InChIKey: MCPXKXUUOYQCEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(ethyl)amino]propanamide
• IUPAC Traditional name: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(ethyl)amino]propanamide
• Synonyms: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1,1-dioxidotetrahydro-3-thienyl)(ethyl)amino]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.430065
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9826268
• LogD (pH = 7.4): -0.42632335
• Log P: -0.16148399
• Molar Refractivity: 90.9934 cm^3
• Polarizability: 34.83976 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.29
• LOG S: -3.37
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 7