1-[1-(furan-2-carbonyl)piperidin-4-yl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea

• ChemBase ID: 763577
• Molecular Formular: C14H17N5O3S
• Molecular Mass: 335.38148
• Monoisotopic Mass: 335.10521043
• SMILES: c1(sc(nn1)C)NC(=O)NC1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: O=C(Nc1nnc(s1)C)NC1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C14H17N5O3S/c1-9-17-18-14(23-9)16-13(21)15-10-4-6-19(7-5-10)12(20)11-3-2-8-22-11/h2-3,8,10H,4-7H2,1H3,(H2,15,16,18,21)
• InChIKey: JNGZXNUQRIOWAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(furan-2-carbonyl)piperidin-4-yl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
• IUPAC Traditional name: 1-[1-(furan-2-carbonyl)piperidin-4-yl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
• Synonyms: N-[1-(2-furoyl)piperidin-4-yl]-N'-(5-methyl-1,3,4-thiadiazol-2-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.345671
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.14843822
• LogD (pH = 7.4): -0.1488983
• Log P: -0.14843091
• Molar Refractivity: 86.5233 cm^3
• Polarizability: 31.16334 Å^3
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.16
• LOG S: -2.82
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 3