1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone

C17H21N3O2S — CID 122257996

IUPAC1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone
SMILESCc1cc(C)nc(OC2CCCN(C(=O)Cc3ccsc3)C2)n1
InChIInChI=1S/C17H21N3O2S/c1-12-8-13(2)19-17(18-12)22-15-4-3-6-20(10-15)16(21)9-14-5-7-23-11-14/h5,7-8,11,15H,3-4,6,9-10H2,1-2H3
InChIKeyLUDRLGWVXMVKFG-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.77
Rot. Bonds4

About 1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone

1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 122257996) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone
PubChem CID122257996
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone
SMILESCc1cc(C)nc(OC2CCCN(C(=O)Cc3ccsc3)C2)n1
InChIInChI=1S/C17H21N3O2S/c1-12-8-13(2)19-17(18-12)22-15-4-3-6-20(10-15)16(21)9-14-5-7-23-11-14/h5,7-8,11,15H,3-4,6,9-10H2,1-2H3
InChIKeyLUDRLGWVXMVKFG-UHFFFAOYSA-N
XLogP2.77
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone
CID 100643060
1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone
CID 122268217
[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-thiophen-3-ylmethanone
CID 122257905
1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone
CID 122258032
1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 127246649
1-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]piperidin-1-yl]-2-thiophen-3-ylethanone
CID 91653914
2-cyclopentyl-1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]ethanone
CID 122257743
[2-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-oxoethyl] acetate
CID 122267162
3-[1-(2-thiophen-3-ylacetyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 91628045
1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-(4-phenylphenoxy)ethanone
CID 122257957
1-[(3S)-3-hydroxypiperidin-1-yl]-2-thiophen-3-ylethanone
CID 71649381
[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 122258109

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone (CID 122257996) is 1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone is Cc1cc(C)nc(OC2CCCN(C(=O)Cc3ccsc3)C2)n1.
What is the InChIKey of 1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is LUDRLGWVXMVKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-12-8-13(2)19-17(18-12)22-15-4-3-6-20(10-15)16(21)9-14-5-7-23-11-14/h5,7-8,11,15H,3-4,6,9-10H2,1-2H3.
What are the key properties of 1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone?
1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 331.44 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 122257996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).