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26921-17-5 molecular structure
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(2S)-1-(tert-butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-ol; (2Z)-but-2-enedioic acid

ChemBase ID: 312956
Molecular Formular: C17H28N4O7S
Molecular Mass: 432.49182
Monoisotopic Mass: 432.16787026
SMILES and InChIs

SMILES:
c1(c(OC[C@H](CNC(C)(C)C)O)nsn1)N1CCOCC1.C(=C\C(=O)O)\C(=O)O
Canonical SMILES:
O[C@H](COc1nsnc1N1CCOCC1)CNC(C)(C)C.OC(=O)/C=C\C(=O)O
InChI:
InChI=1S/C13H24N4O3S.C4H4O4/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;5-3(6)1-2-4(7)8/h10,14,18H,4-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t10-;/m0./s1
InChIKey:
WLRMANUAADYWEA-NWASOUNVSA-N

Cite this record

CBID:312956 http://www.chembase.cn/molecule-312956.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-1-(tert-butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-ol; (2Z)-but-2-enedioic acid
IUPAC Traditional name
(2S)-1-(tert-butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-ol; maleic acid
Synonyms
Timolol Maleate
CAS Number
26921-17-5

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S4123 external link Add to cart
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.084203  H Acceptors
H Donor LogD (pH = 5.5) -1.86655 
LogD (pH = 7.4) -0.97262925  Log P 1.335706 
Molar Refractivity 83.92 cm3 Polarizability 31.508581 Å3
Polar Surface Area 79.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
Adrenergic Receptor expand Show data source
Salt Data
Maleate expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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