ethyl 4-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]piperazine-1-carboxylate

C19H27N3O3S — CID 45183119

IUPACethyl 4-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCCN(C(=O)/C=C/c3cccs3)C2)CC1
InChIInChI=1S/C19H27N3O3S/c1-2-25-19(24)21-12-10-20(11-13-21)16-5-3-9-22(15-16)18(23)8-7-17-6-4-14-26-17/h4,6-8,14,16H,2-3,5,9-13,15H2,1H3/b8-7+
InChIKeySTUGXWHSIKXXRK-BQYQJAHWSA-N
MW377.51 g/mol
LogP2.53
Rot. Bonds4

About ethyl 4-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]piperazine-1-carboxylate

ethyl 4-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]piperazine-1-carboxylate (PubChem CID 45183119) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is ethyl 4-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]piperazine-1-carboxylate
PubChem CID45183119
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Nameethyl 4-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCCN(C(=O)/C=C/c3cccs3)C2)CC1
InChIInChI=1S/C19H27N3O3S/c1-2-25-19(24)21-12-10-20(11-13-21)16-5-3-9-22(15-16)18(23)8-7-17-6-4-14-26-17/h4,6-8,14,16H,2-3,5,9-13,15H2,1H3/b8-7+
InChIKeySTUGXWHSIKXXRK-BQYQJAHWSA-N
XLogP2.53
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]piperazine-1-carboxylate (CID 45183119) is ethyl 4-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C2CCCN(C(=O)/C=C/c3cccs3)C2)CC1.
What is the InChIKey of ethyl 4-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]piperazine-1-carboxylate?
The InChIKey is STUGXWHSIKXXRK-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-2-25-19(24)21-12-10-20(11-13-21)16-5-3-9-22(15-16)18(23)8-7-17-6-4-14-26-17/h4,6-8,14,16H,2-3,5,9-13,15H2,1H3/b8-7+.
What are the key properties of ethyl 4-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]piperazine-1-carboxylate?
ethyl 4-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]piperazine-1-carboxylate has a molecular weight of 377.51 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 45183119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).