(E)-2-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one

C16H18N4OS — CID 110298550

IUPAC(E)-2-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
SMILESC/C(=C\c1cccs1)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H18N4OS/c1-13(12-14-4-2-11-22-14)15(21)19-7-9-20(10-8-19)16-17-5-3-6-18-16/h2-6,11-12H,7-10H2,1H3/b13-12+
InChIKeyFPGKJAIDAKFQOG-OUKQBFOZSA-N
MW314.41 g/mol
LogP2.29
Rot. Bonds3

About (E)-2-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one

(E)-2-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 110298550) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is (E)-2-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
PubChem CID110298550
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name(E)-2-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
SMILESC/C(=C\c1cccs1)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H18N4OS/c1-13(12-14-4-2-11-22-14)15(21)19-7-9-20(10-8-19)16-17-5-3-6-18-16/h2-6,11-12H,7-10H2,1H3/b13-12+
InChIKeyFPGKJAIDAKFQOG-OUKQBFOZSA-N
XLogP2.29
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.29
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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Related Compounds

1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 3412822
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one
CID 110298524
(E)-1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-3-thiophen-2-ylprop-2-en-1-one
CID 110618858
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8588053
(E)-N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-methyl-3-thiophen-2-ylprop-2-enamide
CID 110615133
4-pyrimidin-2-yl-N-(thiophene-2-carbonyl)piperazine-1-carboxamide
CID 110866230
[(2R)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] thiophene-2-carboxylate
CID 30580321
4-pyrimidin-2-yl-N-(1-thiophen-2-ylpropyl)piperazine-1-carboxamide
CID 60547485
(E)-1-[3-(ethoxymethyl)piperidin-1-yl]-2-methyl-3-thiophen-2-ylprop-2-en-1-one
CID 110416541
(E)-N,N,2-trimethyl-3-thiophen-2-ylprop-2-enamide
CID 14383806
N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-thiophen-2-ylacetamide
CID 112994685
ethyl 4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazine-1-carboxylate
CID 108531691

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-2-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one (CID 110298550) is (E)-2-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-2-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-2-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one is C/C(=C\c1cccs1)C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (E)-2-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is FPGKJAIDAKFQOG-OUKQBFOZSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-13(12-14-4-2-11-22-14)15(21)19-7-9-20(10-8-19)16-17-5-3-6-18-16/h2-6,11-12H,7-10H2,1H3/b13-12+.
What are the key properties of (E)-2-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
(E)-2-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 314.41 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 110298550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).