N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propanamide

• ChemBase ID: 746438
• Molecular Formular: C16H21N5OS2
• Molecular Mass: 363.50084
• Monoisotopic Mass: 363.11875232
• SMILES: s1c(nnc1C1CC1)NC(=O)CCN1C(c2nccs2)CCCC1
• Canonical SMILES: O=C(Nc1nnc(s1)C1CC1)CCN1CCCCC1c1nccs1
• InChI: InChI=1S/C16H21N5OS2/c22-13(18-16-20-19-14(24-16)11-4-5-11)6-9-21-8-2-1-3-12(21)15-17-7-10-23-15/h7,10-12H,1-6,8-9H2,(H,18,20,22)
• InChIKey: IOPXLAYITPEADI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propanamide
• IUPAC Traditional name: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propanamide
• Synonyms: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.429825
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.81301296
• LogD (pH = 7.4): 2.1022382
• Log P: 2.220379
• Molar Refractivity: 96.7291 cm^3
• Polarizability: 36.14328 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.92
• LOG S: -3.49
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6