N-(1,3-benzothiazol-2-yl)-2-({19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)propanamide

• ChemBase ID: 217145
• Molecular Formular: C28H18N4O3S
• Molecular Mass: 490.53252
• Monoisotopic Mass: 490.10996146
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)Nc1nc2c(s1)cccc2)C)ccn4)cccc3
• Canonical SMILES: CC(C(=O)Nc1sc2c(n1)cccc2)Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C28H18N4O3S/c1-15(26(33)31-28-30-21-8-4-5-9-23(21)36-28)35-16-10-11-22-20(14-16)18-12-13-29-24-17-6-2-3-7-19(17)27(34)32(22)25(18)24/h2-15H,1H3,(H,30,31,33)
• InChIKey: FHTOJZHCHPTVJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-yl)-2-({19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)propanamide
• IUPAC Traditional name: N-(1,3-benzothiazol-2-yl)-2-({19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)propanamide

Database IDs

• PubChem SID: 164273055
• PubChem CID: 16407262

CALCULATED PROPERTIES

• Acid pKa: 10.40427
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.2520413
• LogD (pH = 7.4): 5.2544365
• Log P: 5.254881
• Molar Refractivity: 135.8253 cm^3
• Polarizability: 56.616833 Å^3
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds