N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-4-propoxybenzamide

• ChemBase ID: 193923
• Molecular Formular: C22H25N3O3S
• Molecular Mass: 411.5172
• Monoisotopic Mass: 411.16166268
• SMILES: n12c([C@@H]3CN(C(=S)NC(=O)c4ccc(cc4)OCCC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCCOc1ccc(cc1)C(=O)NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H25N3O3S/c1-2-10-28-18-8-6-16(7-9-18)21(27)23-22(29)24-12-15-11-17(14-24)19-4-3-5-20(26)25(19)13-15/h3-9,15,17H,2,10-14H2,1H3,(H,23,27,29)/t15-,17-/m1/s1
• InChIKey: VTQZLOQHRKROSM-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]-4-propoxybenzamide
• IUPAC Traditional name: N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]-4-propoxybenzamide

Database IDs

• PubChem SID: 164249833
• PubChem CID: 16398203

CALCULATED PROPERTIES

• Acid pKa: 14.031451
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.450854
• LogD (pH = 7.4): 2.4508543
• Log P: 2.4508545
• Molar Refractivity: 119.134 cm^3
• Polarizability: 44.57383 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds