1-(4-methoxyphenyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]cyclopentane-1-carboxamide

• ChemBase ID: 421116
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: n1nc(sc1CCNC(=O)C1(c2ccc(cc2)OC)CCCC1)C
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)NCCc1nnc(s1)C
• InChI: InChI=1S/C18H23N3O2S/c1-13-20-21-16(24-13)9-12-19-17(22)18(10-3-4-11-18)14-5-7-15(23-2)8-6-14/h5-8H,3-4,9-12H2,1-2H3,(H,19,22)
• InChIKey: VMBCFRKNBCRYEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]cyclopentane-1-carboxamide
• IUPAC Traditional name: 1-(4-methoxyphenyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]cyclopentane-1-carboxamide
• Synonyms: 1-(4-methoxyphenyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.920522
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3272283
• LogD (pH = 7.4): 2.3272314
• Log P: 2.3272314
• Molar Refractivity: 95.4339 cm^3
• Polarizability: 36.338234 Å^3
• Polar Surface Area: 64.11 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: 2.1
• LOG S: -3.51
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6