2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(pyrrolidin-1-yl)ethyl]acetamide

• ChemBase ID: 495371
• Molecular Formular: C10H17N5OS2
• Molecular Mass: 287.40488
• Monoisotopic Mass: 287.08745219
• SMILES: s1c(nnc1N)SCC(=O)NCCN1CCCC1
• Canonical SMILES: O=C(CSc1nnc(s1)N)NCCN1CCCC1
• InChI: InChI=1S/C10H17N5OS2/c11-9-13-14-10(18-9)17-7-8(16)12-3-6-15-4-1-2-5-15/h1-7H2,(H2,11,13)(H,12,16)
• InChIKey: OENKZXCFDHOYIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(pyrrolidin-1-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(pyrrolidin-1-yl)ethyl]acetamide
• Synonyms: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-(2-pyrrolidin-1-ylethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.260914
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5720124
• LogD (pH = 7.4): -0.80482215
• Log P: -0.07609205
• Molar Refractivity: 76.3063 cm^3
• Polarizability: 28.272392 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.04
• LOG S: -2.64
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6