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

C17H22N5O3S+ — CID 8895790

IUPACdimethyl-[(1R)-1-[5-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]azanium
SMILESCC[C@H](c1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)o1)[NH+](C)C
InChIInChI=1S/C17H21N5O3S/c1-4-12(21(2)3)16-19-20-17(25-16)26-10-15(24)22-9-14(23)18-11-7-5-6-8-13(11)22/h5-8,12H,4,9-10H2,1-3H3,(H,18,23)/p+1/t12-/m1/s1
InChIKeyDEPMPJJAFHOSIQ-GFCCVEGCSA-O
MW376.46 g/mol
LogP0.74
Rot. Bonds6

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

dimethyl-[(1R)-1-[5-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]azanium (PubChem CID 8895790) has the molecular formula C17H22N5O3S+ and a molecular weight of 376.46 g/mol. Its IUPAC name is dimethyl-[(1R)-1-[5-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]azanium.

Molecular Properties

Compound Namedimethyl-[(1R)-1-[5-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]azanium
PubChem CID8895790
Molecular FormulaC17H22N5O3S+
Molecular Weight376.46 g/mol
Exact Mass376.14
IUPAC Namedimethyl-[(1R)-1-[5-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]azanium
SMILESCC[C@H](c1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)o1)[NH+](C)C
InChIInChI=1S/C17H21N5O3S/c1-4-12(21(2)3)16-19-20-17(25-16)26-10-15(24)22-9-14(23)18-11-7-5-6-8-13(11)22/h5-8,12H,4,9-10H2,1-3H3,(H,18,23)/p+1/t12-/m1/s1
InChIKeyDEPMPJJAFHOSIQ-GFCCVEGCSA-O
XLogP0.74
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze dimethyl-[(1R)-1-[5-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

4-[2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 4825092
4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2394470
4-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 8934372
4-[2-(2-bromophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 27087539
4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 7877756
4-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2464731
4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 71904968
4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 2707110
4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2089366
4-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 7257609
4-[2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 7273063
4-(2-nitrosoacetyl)-1,3-dihydroquinoxalin-2-one
CID 54465544

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(1R)-1-[5-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]azanium?
The IUPAC name of dimethyl-[(1R)-1-[5-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]azanium (CID 8895790) is dimethyl-[(1R)-1-[5-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]azanium.
What is the SMILES notation for dimethyl-[(1R)-1-[5-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]azanium?
The canonical SMILES for dimethyl-[(1R)-1-[5-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]azanium is CC[C@H](c1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)o1)[NH+](C)C.
What is the InChIKey of dimethyl-[(1R)-1-[5-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]azanium?
The InChIKey is DEPMPJJAFHOSIQ-GFCCVEGCSA-O. The full InChI is InChI=1S/C17H21N5O3S/c1-4-12(21(2)3)16-19-20-17(25-16)26-10-15(24)22-9-14(23)18-11-7-5-6-8-13(11)22/h5-8,12H,4,9-10H2,1-3H3,(H,18,23)/p+1/t12-/m1/s1.
What are the key properties of dimethyl-[(1R)-1-[5-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]azanium?
dimethyl-[(1R)-1-[5-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]azanium has a molecular weight of 376.46 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(1R)-1-[5-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]azanium is sourced from PubChem (CID 8895790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).