ethyl 2-[(4-pyrrolidin-1-yl-1,2,5-thiadiazol-3-yl)oxy]butanoate

C12H19N3O3S — CID 43949492

IUPACethyl 2-[(4-pyrrolidin-1-yl-1,2,5-thiadiazol-3-yl)oxy]butanoate
SMILESCCOC(=O)C(CC)Oc1nsnc1N1CCCC1
InChIInChI=1S/C12H19N3O3S/c1-3-9(12(16)17-4-2)18-11-10(13-19-14-11)15-7-5-6-8-15/h9H,3-8H2,1-2H3
InChIKeyHEQFXDGOICSDNH-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.86
Rot. Bonds6

About ethyl 2-[(4-pyrrolidin-1-yl-1,2,5-thiadiazol-3-yl)oxy]butanoate

ethyl 2-[(4-pyrrolidin-1-yl-1,2,5-thiadiazol-3-yl)oxy]butanoate (PubChem CID 43949492) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is ethyl 2-[(4-pyrrolidin-1-yl-1,2,5-thiadiazol-3-yl)oxy]butanoate.

Molecular Properties

Compound Nameethyl 2-[(4-pyrrolidin-1-yl-1,2,5-thiadiazol-3-yl)oxy]butanoate
PubChem CID43949492
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Nameethyl 2-[(4-pyrrolidin-1-yl-1,2,5-thiadiazol-3-yl)oxy]butanoate
SMILESCCOC(=O)C(CC)Oc1nsnc1N1CCCC1
InChIInChI=1S/C12H19N3O3S/c1-3-9(12(16)17-4-2)18-11-10(13-19-14-11)15-7-5-6-8-15/h9H,3-8H2,1-2H3
InChIKeyHEQFXDGOICSDNH-UHFFFAOYSA-N
XLogP1.86
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-propoxy-4-pyrrolidin-1-yl-1,2,5-thiadiazole
CID 43949481
methyl 2-[[4-(azepan-1-yl)-1,2,5-thiadiazol-3-yl]oxy]acetate
CID 43949441
[4-(azepan-1-yl)-1,2,5-thiadiazol-3-yl] piperidine-1-carboxylate
CID 46867139
methyl 2-[[4-(4-methylpiperazin-1-yl)-1,2,5-thiadiazol-3-yl]oxy]acetate
CID 43949685
ethyl 2-(4-methylphenoxy)butanoate
CID 64662052
ethyl 2-methoxybutanoate
CID 59767959
5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-ethyl pentanedioate
CID 166812209
methyl 2-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]acetate
CID 666373
ethyl 2-fluoro-2-piperidin-1-ylacetate
CID 174307802
ethyl (2R)-2-(2,6-dimethylphenoxy)butanoate
CID 125470264
3-[(4-bromophenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole
CID 43949502
ethyl 2-iodooxybutanoate
CID 90378528

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-pyrrolidin-1-yl-1,2,5-thiadiazol-3-yl)oxy]butanoate?
The IUPAC name of ethyl 2-[(4-pyrrolidin-1-yl-1,2,5-thiadiazol-3-yl)oxy]butanoate (CID 43949492) is ethyl 2-[(4-pyrrolidin-1-yl-1,2,5-thiadiazol-3-yl)oxy]butanoate.
What is the SMILES notation for ethyl 2-[(4-pyrrolidin-1-yl-1,2,5-thiadiazol-3-yl)oxy]butanoate?
The canonical SMILES for ethyl 2-[(4-pyrrolidin-1-yl-1,2,5-thiadiazol-3-yl)oxy]butanoate is CCOC(=O)C(CC)Oc1nsnc1N1CCCC1.
What is the InChIKey of ethyl 2-[(4-pyrrolidin-1-yl-1,2,5-thiadiazol-3-yl)oxy]butanoate?
The InChIKey is HEQFXDGOICSDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-3-9(12(16)17-4-2)18-11-10(13-19-14-11)15-7-5-6-8-15/h9H,3-8H2,1-2H3.
What are the key properties of ethyl 2-[(4-pyrrolidin-1-yl-1,2,5-thiadiazol-3-yl)oxy]butanoate?
ethyl 2-[(4-pyrrolidin-1-yl-1,2,5-thiadiazol-3-yl)oxy]butanoate has a molecular weight of 285.37 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-pyrrolidin-1-yl-1,2,5-thiadiazol-3-yl)oxy]butanoate is sourced from PubChem (CID 43949492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).