2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}acetamide

• ChemBase ID: 440102
• Molecular Formular: C16H25N5O2S2
• Molecular Mass: 383.532
• Monoisotopic Mass: 383.14496707
• SMILES: s1c(nnc1C)SCCNC(=O)CC1N(C2CCCC2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1CCCC1)NCCSc1nnc(s1)C
• InChI: InChI=1S/C16H25N5O2S2/c1-11-19-20-16(25-11)24-9-7-17-14(22)10-13-15(23)18-6-8-21(13)12-4-2-3-5-12/h12-13H,2-10H2,1H3,(H,17,22)(H,18,23)
• InChIKey: XVRLZTGNSOEQHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}acetamide
• IUPAC Traditional name: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}acetamide
• Synonyms: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.645749
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6717404
• LogD (pH = 7.4): -0.01641775
• Log P: 0.36436233
• Molar Refractivity: 100.7803 cm^3
• Polarizability: 38.58474 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.13
• LOG S: -2.51
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 7