ethyl 1-{5-[(3-fluorophenyl)carbamoyl]-1,3,4-thiadiazole-2-carbonyl}piperidine-4-carboxylate

• ChemBase ID: 55893
• Molecular Formular: C18H19FN4O4S
• Molecular Mass: 406.4312632
• Monoisotopic Mass: 406.11110433
• SMILES: s1c(nnc1C(=O)Nc1cccc(c1)F)C(=O)N1CCC(CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)c1nnc(s1)C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C18H19FN4O4S/c1-2-27-18(26)11-6-8-23(9-7-11)17(25)16-22-21-15(28-16)14(24)20-13-5-3-4-12(19)10-13/h3-5,10-11H,2,6-9H2,1H3,(H,20,24)
• InChIKey: HNLCEEGGEODQEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{5-[(3-fluorophenyl)carbamoyl]-1,3,4-thiadiazole-2-carbonyl}piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-{5-[(3-fluorophenyl)carbamoyl]-1,3,4-thiadiazole-2-carbonyl}piperidine-4-carboxylate
• Synonyms: Ethyl 1-[(5-{[(3-fluorophenyl)amino]carbonyl}-1,3,4-thiadiazol-2-yl)carbonyl]piperidine-4-carboxylate

Database IDs

• MDL Number: MFCD12028365
• PubChem SID: 162060656
• PubChem CID: 25220738

CALCULATED PROPERTIES

• Acid pKa: 8.330823
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6111648
• LogD (pH = 7.4): 1.5661465
• Log P: 1.6117735
• Molar Refractivity: 102.8649 cm^3
• Polarizability: 37.402348 Å^3
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false