dimethyl-[(1S)-1-[5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]azanium

C11H18F3N4O2S+ — CID 2499947

IUPACdimethyl-[(1S)-1-[5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]azanium
SMILESCC[C@@H](c1nnc(SCC(=O)NCC(F)(F)F)o1)[NH+](C)C
InChIInChI=1S/C11H17F3N4O2S/c1-4-7(18(2)3)9-16-17-10(20-9)21-5-8(19)15-6-11(12,13)14/h7H,4-6H2,1-3H3,(H,15,19)/p+1/t7-/m0/s1
InChIKeyBWBYXTZDCUTFFO-ZETCQYMHSA-O
MW327.35 g/mol
LogP0.44
Rot. Bonds7

About dimethyl-[(1S)-1-[5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]azanium

dimethyl-[(1S)-1-[5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]azanium (PubChem CID 2499947) has the molecular formula C11H18F3N4O2S+ and a molecular weight of 327.35 g/mol. Its IUPAC name is dimethyl-[(1S)-1-[5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]azanium.

Molecular Properties

Compound Namedimethyl-[(1S)-1-[5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]azanium
PubChem CID2499947
Molecular FormulaC11H18F3N4O2S+
Molecular Weight327.35 g/mol
Exact Mass327.11
IUPAC Namedimethyl-[(1S)-1-[5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]azanium
SMILESCC[C@@H](c1nnc(SCC(=O)NCC(F)(F)F)o1)[NH+](C)C
InChIInChI=1S/C11H17F3N4O2S/c1-4-7(18(2)3)9-16-17-10(20-9)21-5-8(19)15-6-11(12,13)14/h7H,4-6H2,1-3H3,(H,15,19)/p+1/t7-/m0/s1
InChIKeyBWBYXTZDCUTFFO-ZETCQYMHSA-O
XLogP0.44
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-2-((5-(1-amino-2-methylpropyl)-1,3,4-oxadiazol-2-yl)thio)-N,N-diethylacetamide hydrochloride
CID 16682472
2-[[5-[1-(dimethylamino)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 4797474
2-({5-[(1S)-1-amino-2-methylpropyl]-1,3,4-oxadiazol-2-yl}sulfanyl)-N,N-diethylacetamide
CID 937320
2-[[5-[(1S)-1-(dimethylamino)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2499948
dimethyl-[(1R)-1-[5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]azanium
CID 2499951
2-[[5-[(1R)-1-(dimethylamino)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2499952
2-[[5-[1-(dimethylamino)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 3571260
2-[[5-[1-(dimethylamino)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 4968993
2-[[5-[(1S)-1-amino-2-methylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diethylacetamide chloride
CID 53351468
2-({5-[(1S)-1-aminoethyl]-1,3,4-oxadiazol-2-yl}sulfanyl)-N,N-diethylacetamide
CID 936723
[(1S)-1-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]-dimethylazanium
CID 2514600
2-[[5-[(1S)-1-(dimethylamino)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 2514601

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(1S)-1-[5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]azanium?
The IUPAC name of dimethyl-[(1S)-1-[5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]azanium (CID 2499947) is dimethyl-[(1S)-1-[5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]azanium.
What is the SMILES notation for dimethyl-[(1S)-1-[5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]azanium?
The canonical SMILES for dimethyl-[(1S)-1-[5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]azanium is CC[C@@H](c1nnc(SCC(=O)NCC(F)(F)F)o1)[NH+](C)C.
What is the InChIKey of dimethyl-[(1S)-1-[5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]azanium?
The InChIKey is BWBYXTZDCUTFFO-ZETCQYMHSA-O. The full InChI is InChI=1S/C11H17F3N4O2S/c1-4-7(18(2)3)9-16-17-10(20-9)21-5-8(19)15-6-11(12,13)14/h7H,4-6H2,1-3H3,(H,15,19)/p+1/t7-/m0/s1.
What are the key properties of dimethyl-[(1S)-1-[5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]azanium?
dimethyl-[(1S)-1-[5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]azanium has a molecular weight of 327.35 g/mol, XLogP of 0.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(1S)-1-[5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]azanium is sourced from PubChem (CID 2499947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).