1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyethanone

C21H22FN3O2S — CID 2483989

IUPAC1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyethanone
SMILESC[C@H]1CCC[C@H](C)N1C(=O)COc1ncnc2scc(-c3ccc(F)cc3)c12
InChIInChI=1S/C21H22FN3O2S/c1-13-4-3-5-14(2)25(13)18(26)10-27-20-19-17(11-28-21(19)24-12-23-20)15-6-8-16(22)9-7-15/h6-9,11-14H,3-5,10H2,1-2H3/t13-,14-/m0/s1
InChIKeyPDTUTKIBNREQGM-KBPBESRZSA-N
MW399.49 g/mol
LogP4.67
Rot. Bonds4

About 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyethanone

1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyethanone (PubChem CID 2483989) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyethanone.

Molecular Properties

Compound Name1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyethanone
PubChem CID2483989
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyethanone
SMILESC[C@H]1CCC[C@H](C)N1C(=O)COc1ncnc2scc(-c3ccc(F)cc3)c12
InChIInChI=1S/C21H22FN3O2S/c1-13-4-3-5-14(2)25(13)18(26)10-27-20-19-17(11-28-21(19)24-12-23-20)15-6-8-16(22)9-7-15/h6-9,11-14H,3-5,10H2,1-2H3/t13-,14-/m0/s1
InChIKeyPDTUTKIBNREQGM-KBPBESRZSA-N
XLogP4.67
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyethanone
CID 2477856
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 2408869
2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyethanol
CID 68534883
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-1-pyrrolidin-1-ylethanone
CID 2085156
N-(1-cyano-1-cyclopropylethyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
CID 84602445
N-butan-2-yl-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
CID 4005509
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 769399
N-(2,5-difluorophenyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
CID 2483830
1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone
CID 112778383
N-cyclopropyl-2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]acetamide
CID 9025411
2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(furan-2-ylmethyl)acetamide
CID 2085084
2-[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-1-morpholin-4-ylethanone
CID 8891685

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyethanone?
The IUPAC name of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyethanone (CID 2483989) is 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyethanone.
What is the SMILES notation for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyethanone?
The canonical SMILES for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyethanone is C[C@H]1CCC[C@H](C)N1C(=O)COc1ncnc2scc(-c3ccc(F)cc3)c12.
What is the InChIKey of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyethanone?
The InChIKey is PDTUTKIBNREQGM-KBPBESRZSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-13-4-3-5-14(2)25(13)18(26)10-27-20-19-17(11-28-21(19)24-12-23-20)15-6-8-16(22)9-7-15/h6-9,11-14H,3-5,10H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyethanone?
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyethanone has a molecular weight of 399.49 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyethanone is sourced from PubChem (CID 2483989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).