3-{2-[1-(cyclohexylmethyl)-2-oxo-1H,2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyridine-3-amido]-1,3-thiazol-4-yl}propanoic acid

• ChemBase ID: 129342
• Molecular Formular: C25H33N3O4S
• Molecular Mass: 471.61222
• Monoisotopic Mass: 471.21917755
• SMILES: O=c1c(C(=O)Nc2nc(CCC(=O)O)cs2)cc2c(n1CC1CCCCC1)CCCCCC2
• Canonical SMILES: OC(=O)CCc1csc(n1)NC(=O)c1cc2CCCCCCc2n(c1=O)CC1CCCCC1
• InChI: InChI=1S/C25H33N3O4S/c29-22(30)13-12-19-16-33-25(26-19)27-23(31)20-14-18-10-6-1-2-7-11-21(18)28(24(20)32)15-17-8-4-3-5-9-17/h14,16-17H,1-13,15H2,(H,29,30)(H,26,27,31)
• InChIKey: SYBONVBDFTYUQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[1-(cyclohexylmethyl)-2-oxo-1H,2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyridine-3-amido]-1,3-thiazol-4-yl}propanoic acid
• IUPAC Traditional name: 3-{2-[1-(cyclohexylmethyl)-2-oxo-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridine-3-amido]-1,3-thiazol-4-yl}propanoic acid
• Synonyms: S-444,823

Database IDs

• PubChem SID: 162223636
• PubChem CID: 57387465
• Wikipedia Title: S-444,823

CALCULATED PROPERTIES

• Molar Refractivity: 129.831 cm^3
• Polarizability: 48.92216 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.816746
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8274593
• LogD (pH = 7.4): 1.2586374
• Log P: 4.5135784