N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-2-carboxamide

• ChemBase ID: 381866
• Molecular Formular: C21H25N5O3S
• Molecular Mass: 427.5199
• Monoisotopic Mass: 427.16781069
• SMILES: N1(C(=O)CN2C(=O)CCC2)C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)CN1CCCC1=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C21H25N5O3S/c1-14-23-24-21(30-14)15-6-4-7-16(12-15)22-20(29)17-8-2-3-11-26(17)19(28)13-25-10-5-9-18(25)27/h4,6-7,12,17H,2-3,5,8-11,13H2,1H3,(H,22,29)
• InChIKey: ZLQSTWROQICEAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-2-carboxamide
• IUPAC Traditional name: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-2-carboxamide
• Synonyms: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[(2-oxo-1-pyrrolidinyl)acetyl]-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.080644
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6599418
• LogD (pH = 7.4): 0.65994734
• Log P: 0.6599483
• Molar Refractivity: 125.9775 cm^3
• Polarizability: 43.58482 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.85
• LOG S: -4.17
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5