[(2R)-2,3-bis({[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy})propyl](tert-butyl)amine

• ChemBase ID: 174832
• Molecular Formular: C19H31N7O4S2
• Molecular Mass: 485.62394
• Monoisotopic Mass: 485.18789451
• SMILES: c1(c(nsn1)OC[C@@H](CNC(C)(C)C)Oc1c(nsn1)N1CCOCC1)N1CCOCC1
• Canonical SMILES: CC(NC[C@@H](Oc1nsnc1N1CCOCC1)COc1nsnc1N1CCOCC1)(C)C
• InChI: InChI=1S/C19H31N7O4S2/c1-19(2,3)20-12-14(30-18-16(22-32-24-18)26-6-10-28-11-7-26)13-29-17-15(21-31-23-17)25-4-8-27-9-5-25/h14,20H,4-13H2,1-3H3/t14-/m1/s1
• InChIKey: SUZPUXCABRWWIA-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-2,3-bis({[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy})propyl](tert-butyl)amine
• IUPAC Traditional name: [(2R)-2,3-bis({[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy})propyl](tert-butyl)amine
• Synonyms: (2R)-3-[(1,1-Dimethylethyl)amino]-2-[[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy]propan-1-ol; 2-[4-(4-Morpholinyl)-1,2,5-thiadiazol-3-yl] (R)-(+)-Timolol Ether

Database IDs

• PubChem SID: 164230742
• PubChem CID: 71750850

CALCULATED PROPERTIES

• H Acceptors: 11
• H Donor: 1
• LogD (pH = 5.5): -4.8547084E-4
• LogD (pH = 7.4): 1.2649665
• Log P: 3.1307676
• Molar Refractivity: 127.0862 cm^3
• Polarizability: 46.655506 Å^3
• Polar Surface Area: 106.99 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - M725155

2-[4-(4-Morpholinyl)-1,2,5-thiadiazol-3-yl] (S)-(-)-Timolol Ether is an impurity of (R)-(+)-Timolol (T443705). R-Timolol impurity B.