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

• ChemBase ID: 225889
• Molecular Formular: C18H19N5O4S
• Molecular Mass: 401.43956
• Monoisotopic Mass: 401.11577511
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1sc(nn1)COC
• Canonical SMILES: COCc1nnc(s1)NC(=O)CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C18H19N5O4S/c1-27-10-15-20-21-18(28-15)19-14(24)9-23-12-6-3-2-5-11(12)16(25)22-8-4-7-13(22)17(23)26/h2-3,5-6,13H,4,7-10H2,1H3,(H,19,21,24)/t13-/m0/s1
• InChIKey: IAUWNKPRJHEVNP-ZDUSSCGKSA-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-(methoxymethyl)-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-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide

Database IDs

• PubChem SID: 164281799
• PubChem CID: 71691900

CALCULATED PROPERTIES

• Acid pKa: 10.173243
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.012612974
• LogD (pH = 7.4): 0.011926331
• Log P: 0.012621937
• Molar Refractivity: 103.6964 cm^3
• Polarizability: 38.056065 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds