ethyl 4-[cyano(thiophen-3-yl)methyl]piperazine-1-carboxylate

C13H17N3O2S — CID 84757482

IUPACethyl 4-[cyano(thiophen-3-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(C#N)c2ccsc2)CC1
InChIInChI=1S/C13H17N3O2S/c1-2-18-13(17)16-6-4-15(5-7-16)12(9-14)11-3-8-19-10-11/h3,8,10,12H,2,4-7H2,1H3
InChIKeyZUUBAUAENNUTMT-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.09
Rot. Bonds3

About ethyl 4-[cyano(thiophen-3-yl)methyl]piperazine-1-carboxylate

ethyl 4-[cyano(thiophen-3-yl)methyl]piperazine-1-carboxylate (PubChem CID 84757482) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is ethyl 4-[cyano(thiophen-3-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[cyano(thiophen-3-yl)methyl]piperazine-1-carboxylate
PubChem CID84757482
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Nameethyl 4-[cyano(thiophen-3-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(C#N)c2ccsc2)CC1
InChIInChI=1S/C13H17N3O2S/c1-2-18-13(17)16-6-4-15(5-7-16)12(9-14)11-3-8-19-10-11/h3,8,10,12H,2,4-7H2,1H3
InChIKeyZUUBAUAENNUTMT-UHFFFAOYSA-N
XLogP2.09
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[cyano-(3-fluorophenyl)methyl]piperazine-1-carboxylate
CID 84757480
ethyl 4-(thiophen-3-ylmethyl)piperazine-1-carboxylate
CID 30981151
benzyl 4-[cyano-(2-methylphenyl)methyl]piperazine-1-carboxylate
CID 110349721
2-(4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile
CID 110349764
ethyl 2-thiophen-3-ylbutanoate
CID 12577566
2-(4-acetylpiperazin-1-yl)-2-(4-hydroxyphenyl)acetonitrile
CID 84757647
2-(4-butanoylpiperazin-1-yl)-2-(4-methylphenyl)acetonitrile
CID 110349765
2-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]butanenitrile
CID 63337816
2-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]propanenitrile
CID 63337850
ethyl 4-[1-(4-aminophenyl)ethyl]piperazine-1-carboxylate
CID 107876844
ethyl 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
CID 10318399
2-(4-methylphenyl)-2-(4-pentanoylpiperazin-1-yl)acetonitrile
CID 110349768

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[cyano(thiophen-3-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[cyano(thiophen-3-yl)methyl]piperazine-1-carboxylate (CID 84757482) is ethyl 4-[cyano(thiophen-3-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[cyano(thiophen-3-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[cyano(thiophen-3-yl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(C#N)c2ccsc2)CC1.
What is the InChIKey of ethyl 4-[cyano(thiophen-3-yl)methyl]piperazine-1-carboxylate?
The InChIKey is ZUUBAUAENNUTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-2-18-13(17)16-6-4-15(5-7-16)12(9-14)11-3-8-19-10-11/h3,8,10,12H,2,4-7H2,1H3.
What are the key properties of ethyl 4-[cyano(thiophen-3-yl)methyl]piperazine-1-carboxylate?
ethyl 4-[cyano(thiophen-3-yl)methyl]piperazine-1-carboxylate has a molecular weight of 279.37 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[cyano(thiophen-3-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 84757482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).