(1S,9S)-N-[3-(morpholin-4-yl)propyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

• ChemBase ID: 219694
• Molecular Formular: C19H28N4O2S
• Molecular Mass: 376.51622
• Monoisotopic Mass: 376.19329716
• SMILES: n12c([C@@H]3CN(C(=S)NCCCN4CCOCC4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: S=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NCCCN1CCOCC1
• InChI: InChI=1S/C19H28N4O2S/c24-18-4-1-3-17-16-11-15(13-23(17)18)12-22(14-16)19(26)20-5-2-6-21-7-9-25-10-8-21/h1,3-4,15-16H,2,5-14H2,(H,20,26)
• InChIKey: BSJLKYPFMHHRIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-N-[3-(morpholin-4-yl)propyl]-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide
• IUPAC Traditional name: (1S,9S)-N-[3-(morpholin-4-yl)propyl]-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide

Database IDs

• PubChem SID: 164275604
• PubChem CID: 16409586

CALCULATED PROPERTIES

• Acid pKa: 14.252963
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3893341
• LogD (pH = 7.4): -0.13613103
• Log P: -0.029807406
• Molar Refractivity: 110.0175 cm^3
• Polarizability: 41.462223 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds