1-{1-[4-(propan-2-yl)-1,2,3-thiadiazole-5-carbonyl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase ID: 581006
• Molecular Formular: C15H22N4O2S
• Molecular Mass: 322.42578
• Monoisotopic Mass: 322.14634696
• SMILES: c1(c(nns1)C(C)C)C(=O)N1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)C(=O)c1snnc1C(C)C
• InChI: InChI=1S/C15H22N4O2S/c1-10(2)13-14(22-17-16-13)15(21)18-8-5-11(6-9-18)19-7-3-4-12(19)20/h10-11H,3-9H2,1-2H3
• InChIKey: OSDWQIREZHTYPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[4-(propan-2-yl)-1,2,3-thiadiazole-5-carbonyl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC Traditional name: 1-[1-(4-isopropyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]pyrrolidin-2-one
• Synonyms: 1-{1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)carbonyl]piperidin-4-yl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.84801066
• LogD (pH = 7.4): 0.848011
• Log P: 0.848011
• Molar Refractivity: 85.4224 cm^3
• Polarizability: 31.96665 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.22
• LOG S: -3.05
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3