(E)-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C17H19N3O2S — CID 122243608

IUPAC(E)-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCc1nccc(OC2CCCN(C(=O)/C=C/c3cccs3)C2)n1
InChIInChI=1S/C17H19N3O2S/c1-13-18-9-8-16(19-13)22-14-4-2-10-20(12-14)17(21)7-6-15-5-3-11-23-15/h3,5-9,11,14H,2,4,10,12H2,1H3/b7-6+
InChIKeyHXKQMECPUWFNKN-VOTSOKGWSA-N
MW329.43 g/mol
LogP2.93
Rot. Bonds4

About (E)-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 122243608) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is (E)-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID122243608
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name(E)-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCc1nccc(OC2CCCN(C(=O)/C=C/c3cccs3)C2)n1
InChIInChI=1S/C17H19N3O2S/c1-13-18-9-8-16(19-13)22-14-4-2-10-20(12-14)17(21)7-6-15-5-3-11-23-15/h3,5-9,11,14H,2,4,10,12H2,1H3/b7-6+
InChIKeyHXKQMECPUWFNKN-VOTSOKGWSA-N
XLogP2.93
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.93
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-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-2-thiophen-2-ylethanone
CID 122243623
[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-(1-thiophen-2-ylcyclopentyl)methanone
CID 122260878
2-chloro-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone
CID 122260729
[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-pyridin-2-ylmethanone
CID 122260869
1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-2-propylpentan-1-one
CID 122260717
(E)-1-[3-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 122261311
[2-methyl-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-1-oxopropan-2-yl] acetate
CID 122260957
[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-pyrazin-2-ylmethanone
CID 122260865
N-(2-chlorophenyl)-3-(2-methylpyrimidin-4-yl)oxypiperidine-1-carboxamide
CID 122261023
1-[3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 171136713
1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-4-phenylbutan-1-one
CID 122260810
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 122260848

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 122243608) is (E)-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is Cc1nccc(OC2CCCN(C(=O)/C=C/c3cccs3)C2)n1.
What is the InChIKey of (E)-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is HXKQMECPUWFNKN-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-13-18-9-8-16(19-13)22-14-4-2-10-20(12-14)17(21)7-6-15-5-3-11-23-15/h3,5-9,11,14H,2,4,10,12H2,1H3/b7-6+.
What are the key properties of (E)-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 329.43 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 122243608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).