2-({1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclopentyl}methyl)pentanoic acid

• ChemBase ID: 130075
• Molecular Formular: C16H25N3O3S
• Molecular Mass: 339.453
• Monoisotopic Mass: 339.16166268
• SMILES: CCc1nnc(s1)NC(=O)C1(CC(C(=O)O)CCC)CCCC1
• Canonical SMILES: CCCC(C(=O)O)CC1(CCCC1)C(=O)Nc1nnc(s1)CC
• InChI: InChI=1S/C16H25N3O3S/c1-3-7-11(13(20)21)10-16(8-5-6-9-16)14(22)17-15-19-18-12(4-2)23-15/h11H,3-10H2,1-2H3,(H,20,21)(H,17,19,22)
• InChIKey: FWXXCSISWQQOGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclopentyl}methyl)pentanoic acid
• IUPAC Traditional name: 2-({1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclopentyl}methyl)pentanoic acid
• Synonyms: UK-414,495

Database IDs

• CAS Number: 337962-93-3
• PubChem SID: 162224360
• PubChem CID: 9862743; 9949799
• Wikipedia Title: UK-414,495

CALCULATED PROPERTIES

• Acid pKa: 4.1913495
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.39288
• LogD (pH = 7.4): 0.6800297
• Log P: 3.7198198
• Molar Refractivity: 90.5392 cm^3
• Polarizability: 34.01947 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true