ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate

C12H17ClN2O2S — CID 11748243

IUPACethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C12H17ClN2O2S/c1-2-17-12(16)15-7-5-14(6-8-15)9-10-3-4-11(13)18-10/h3-4H,2,5-9H2,1H3
InChIKeyXHGGBDDCXFFLCT-UHFFFAOYSA-N
MW288.80 g/mol
LogP2.68
Rot. Bonds3

About ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate

ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate (PubChem CID 11748243) has the molecular formula C12H17ClN2O2S and a molecular weight of 288.80 g/mol. Its IUPAC name is ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate
PubChem CID11748243
Molecular FormulaC12H17ClN2O2S
Molecular Weight288.80 g/mol
Exact Mass288.07
IUPAC Nameethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C12H17ClN2O2S/c1-2-17-12(16)15-7-5-14(6-8-15)9-10-3-4-11(13)18-10/h3-4H,2,5-9H2,1H3
InChIKeyXHGGBDDCXFFLCT-UHFFFAOYSA-N
XLogP2.68
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazine-1-carboxylate
CID 91796041
(2R)-2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 79013048
3-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 64684882
2-(aminomethyl)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-one
CID 65230256
(2R)-2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]pentan-1-one
CID 103813295
2-bromo-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]butan-1-one
CID 62854509
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylacetamide
CID 30962910
3-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-methoxypropan-1-one
CID 106111928
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 62491432
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(propylamino)ethanone
CID 60687899
ethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 9262168
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-phenylmethanone
CID 60641592

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate (CID 11748243) is ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2ccc(Cl)s2)CC1.
What is the InChIKey of ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate?
The InChIKey is XHGGBDDCXFFLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S/c1-2-17-12(16)15-7-5-14(6-8-15)9-10-3-4-11(13)18-10/h3-4H,2,5-9H2,1H3.
What are the key properties of ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate?
ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate has a molecular weight of 288.80 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 11748243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).