2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]-N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase ID: 226021
• Molecular Formular: C19H21N5O3S
• Molecular Mass: 399.46674
• Monoisotopic Mass: 399.13651056
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1sc(nn1)C(C)C
• Canonical SMILES: O=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2)Nc1nnc(s1)C(C)C
• InChI: InChI=1S/C19H21N5O3S/c1-11(2)16-21-22-19(28-16)20-15(25)10-24-13-7-4-3-6-12(13)17(26)23-9-5-8-14(23)18(24)27/h3-4,6-7,11,14H,5,8-10H2,1-2H3,(H,20,22,25)/t14-/m0/s1
• InChIKey: YLBNEHHGOJEBGF-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]-N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC Traditional name: 2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]-N-(5-isopropyl-1,3,4-thiadiazol-2-yl)acetamide

Database IDs

• PubChem SID: 164281931
• PubChem CID: 71692009

CALCULATED PROPERTIES

• Log P: 1.4302655
• Molar Refractivity: 106.4444 cm^3
• Polarizability: 39.061077 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.280737
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4302577
• LogD (pH = 7.4): 1.4297223

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds