N-(3-methylbutyl)-5-[1-(1,2,3-thiadiazole-4-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase ID: 836090
• Molecular Formular: C17H22N4O2S2
• Molecular Mass: 378.51218
• Monoisotopic Mass: 378.11841796
• SMILES: N1(C(=O)c2nnsc2)C(c2sc(C(=O)NCCC(C)C)cc2)CCC1
• Canonical SMILES: CC(CCNC(=O)c1ccc(s1)C1CCCN1C(=O)c1nnsc1)C
• InChI: InChI=1S/C17H22N4O2S2/c1-11(2)7-8-18-16(22)15-6-5-14(25-15)13-4-3-9-21(13)17(23)12-10-24-20-19-12/h5-6,10-11,13H,3-4,7-9H2,1-2H3,(H,18,22)
• InChIKey: WERMYTNXCCWPIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylbutyl)-5-[1-(1,2,3-thiadiazole-4-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC Traditional name: N-(3-methylbutyl)-5-[1-(1,2,3-thiadiazole-4-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• Synonyms: N-(3-methylbutyl)-5-[1-(1,2,3-thiadiazol-4-ylcarbonyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.951927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.166419
• LogD (pH = 7.4): 3.166419
• Log P: 3.166419
• Molar Refractivity: 99.7509 cm^3
• Polarizability: 37.151447 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.91
• LOG S: -3.59
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6