[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate

C17H18N4O3S — CID 8588053

IUPAC[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(/C=C/c1cccs1)OCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H18N4O3S/c22-15(13-24-16(23)5-4-14-3-1-12-25-14)20-8-10-21(11-9-20)17-18-6-2-7-19-17/h1-7,12H,8-11,13H2/b5-4+
InChIKeyAQXDKHGSZBFBRB-SNAWJCMRSA-N
MW358.42 g/mol
LogP1.44
Rot. Bonds5

About [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate

[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 8588053) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID8588053
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(/C=C/c1cccs1)OCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H18N4O3S/c22-15(13-24-16(23)5-4-14-3-1-12-25-14)20-8-10-21(11-9-20)17-18-6-2-7-19-17/h1-7,12H,8-11,13H2/b5-4+
InChIKeyAQXDKHGSZBFBRB-SNAWJCMRSA-N
XLogP1.44
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate
CID 8568157
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 27957242
methyl 4-[(E)-3-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]prop-1-enyl]benzoate
CID 8806245
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-formylbenzoate
CID 9019726
(E)-2-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 110298550
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-methylcyclopropane-1-carboxylate
CID 51110303
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8642237
2-(2-hydroxyethoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110678248
N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-thiophen-2-ylacetamide
CID 112994685
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-methoxybenzoate
CID 9011210
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 8542517
2-(2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 4816169

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate (CID 8588053) is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate is O=C(/C=C/c1cccs1)OCC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is AQXDKHGSZBFBRB-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H18N4O3S/c22-15(13-24-16(23)5-4-14-3-1-12-25-14)20-8-10-21(11-9-20)17-18-6-2-7-19-17/h1-7,12H,8-11,13H2/b5-4+.
What are the key properties of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate?
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 358.42 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8588053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).