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MFCD00125240 molecular structure
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{[({3-[4-(1,3-dithiolan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)sulfanyl](ethoxy)phosphoryl}(propan-2-yl)amine

ChemBase ID: 84420
Molecular Formular: C17H24N3O3PS3
Molecular Mass: 445.559521
Monoisotopic Mass: 445.07174127
SMILES and InChIs

SMILES:
n1c(onc1c1ccc(cc1)C1SCCS1)CSP(=O)(NC(C)C)OCC
Canonical SMILES:
CCOP(=O)(NC(C)C)SCc1onc(n1)c1ccc(cc1)C1SCCS1
InChI:
InChI=1S/C17H24N3O3PS3/c1-4-22-24(21,20-12(2)3)27-11-15-18-16(19-23-15)13-5-7-14(8-6-13)17-25-9-10-26-17/h5-8,12,17H,4,9-11H2,1-3H3,(H,20,21)
InChIKey:
NTLASTSVFHAITA-UHFFFAOYSA-N

Cite this record

CBID:84420 http://www.chembase.cn/molecule-84420.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[({3-[4-(1,3-dithiolan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)sulfanyl](ethoxy)phosphoryl}(propan-2-yl)amine
IUPAC Traditional name
[({3-[4-(1,3-dithiolan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)sulfanyl(ethoxy)phosphoryl](isopropyl)amine
Synonyms
3-[4-(1,3-Dithiolan-2-yl)phenyl]-5-(ethoxyisopropylaminophosphoryl)thiomethyl-1,2,4-oxadiazole
MDL Number
MFCD00125240
PubChem SID
162071536
PubChem CID
2782075

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR27294 external link Add to cart Please log in.
Data Source Data ID
PubChem 2782075 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.272286  H Acceptors
H Donor LogD (pH = 5.5) 4.28554 
LogD (pH = 7.4) 4.2855396  Log P 4.28554 
Molar Refractivity 128.2581 cm3 Polarizability 45.94 Å3
Polar Surface Area 77.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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