N-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioyl]-2-methoxybenzamide

• ChemBase ID: 206326
• Molecular Formular: C24H31N3O2S
• Molecular Mass: 425.58684
• Monoisotopic Mass: 425.21369825
• SMILES: C(=S)(N1[C@@H]2C(=C[C@@H]3[C@@H]4N(C[C@@H]2C3)CCCC4)CCC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)NC(=S)N1CCCC2=C[C@H]3C[C@H]([C@H]12)CN1CCCC[C@H]31
• InChI: InChI=1S/C24H31N3O2S/c1-29-21-10-3-2-8-19(21)23(28)25-24(30)27-12-6-7-16-13-17-14-18(22(16)27)15-26-11-5-4-9-20(17)26/h2-3,8,10,13,17-18,20,22H,4-7,9,11-12,14-15H2,1H3,(H,25,28,30)/t17-,18-,20+,22+/m0/s1
• InChIKey: SWRZRJWUJZJRRD-GWOFKNCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene-3-carbothioyl]-2-methoxybenzamide
• IUPAC Traditional name: N-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene-3-carbothioyl]-2-methoxybenzamide

Database IDs

• PubChem SID: 164262236
• PubChem CID: 16401581

CALCULATED PROPERTIES

• Acid pKa: 13.444294
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12334664
• LogD (pH = 7.4): 1.4283907
• Log P: 3.5017548
• Molar Refractivity: 124.7342 cm^3
• Polarizability: 48.094666 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds