5-methyl-5-{2-[(2-{[4-(2-methyl-5-oxo-4-propyloxolan-2-yl)-1,3-thiazol-2-yl]amino}ethyl)amino]-1,3-thiazol-4-yl}-3-propyloxolan-2-one dihydrobromide

• ChemBase ID: 180922
• Molecular Formular: C24H36Br2N4O4S2
• Molecular Mass: 668.50504
• Monoisotopic Mass: 666.05447165
• SMILES: c1(nc(sc1)NCCNc1nc(C2(OC(=O)C(C2)CCC)C)cs1)C1(OC(=O)C(C1)CCC)C.Br.Br
• Canonical SMILES: CCCC1CC(OC1=O)(C)c1csc(n1)NCCNc1scc(n1)C1(C)CC(C(=O)O1)CCC.Br.Br
• InChI: InChI=1S/C24H34N4O4S2.2BrH/c1-5-7-15-11-23(3,31-19(15)29)17-13-33-21(27-17)25-9-10-26-22-28-18(14-34-22)24(4)12-16(8-6-2)20(30)32-24;;/h13-16H,5-12H2,1-4H3,(H,25,27)(H,26,28);2*1H
• InChIKey: UFWWFYHYTMHZEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-5-{2-[(2-{[4-(2-methyl-5-oxo-4-propyloxolan-2-yl)-1,3-thiazol-2-yl]amino}ethyl)amino]-1,3-thiazol-4-yl}-3-propyloxolan-2-one dihydrobromide
• IUPAC Traditional name: 5-methyl-5-{2-[(2-{[4-(2-methyl-5-oxo-4-propyloxolan-2-yl)-1,3-thiazol-2-yl]amino}ethyl)amino]-1,3-thiazol-4-yl}-3-propyloxolan-2-one dihydrobromide

Database IDs

• PubChem SID: 164236832
• PubChem CID: 52993142

CALCULATED PROPERTIES

• LogD (pH = 5.5): 5.5228734
• LogD (pH = 7.4): 5.524777
• Log P: 5.5248013
• Molar Refractivity: 133.0492 cm^3
• Polarizability: 51.050766 Å^3
• Polar Surface Area: 102.44 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false
• Acid pKa: 14.961128
• H Acceptors: 6
• H Donor: 2

PROPERTIES

Product Information

• Salt Data: 2 HBr
• Classification: Derivatives & analogs of Natural Compounds