ethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate

C15H20N2O3S — CID 107877674

IUPACethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cc(C#CCO)cs2)CC1
InChIInChI=1S/C15H20N2O3S/c1-2-20-15(19)17-7-5-16(6-8-17)11-14-10-13(12-21-14)4-3-9-18/h10,12,18H,2,5-9,11H2,1H3
InChIKeyFQMJVPOLNGPHGL-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.37
Rot. Bonds3

About ethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate

ethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 107877674) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is ethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate
PubChem CID107877674
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Nameethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cc(C#CCO)cs2)CC1
InChIInChI=1S/C15H20N2O3S/c1-2-20-15(19)17-7-5-16(6-8-17)11-14-10-13(12-21-14)4-3-9-18/h10,12,18H,2,5-9,11H2,1H3
InChIKeyFQMJVPOLNGPHGL-UHFFFAOYSA-N
XLogP1.37
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-4-yl]-N-phenylpropanamide
CID 131917297
ethyl 4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazine-1-carboxylate
CID 91796041
3-[5-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 164636856
(3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134696202
ethyl 4-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]piperazine-1-carboxylate
CID 45228014
3-[5-[[2-(hydroxymethyl)morpholin-4-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 81219294
ethyl 4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate
CID 675464
ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate
CID 11748243
ethyl N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylsulfamoyl]carbamate
CID 114465712
3-[5-[[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 131909002
1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-5,5-dimethylazepan-2-one
CID 65284486
4-[5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol
CID 63159381

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate (CID 107877674) is ethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2cc(C#CCO)cs2)CC1.
What is the InChIKey of ethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate?
The InChIKey is FQMJVPOLNGPHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-2-20-15(19)17-7-5-16(6-8-17)11-14-10-13(12-21-14)4-3-9-18/h10,12,18H,2,5-9,11H2,1H3.
What are the key properties of ethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 107877674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).