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

C21H22FN3O2S — CID 2477856

IUPAC1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyethanone
SMILESC[C@H]1C[C@H](C)CN(C(=O)COc2ncnc3scc(-c4ccc(F)cc4)c23)C1
InChIInChI=1S/C21H22FN3O2S/c1-13-7-14(2)9-25(8-13)18(26)10-27-20-19-17(11-28-21(19)24-12-23-20)15-3-5-16(22)6-4-15/h3-6,11-14H,7-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyUBWXGBWMCYHMJA-KBPBESRZSA-N
MW399.49 g/mol
LogP4.38
Rot. Bonds4

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

1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyethanone (PubChem CID 2477856) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyethanone.

Molecular Properties

Compound Name1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyethanone
PubChem CID2477856
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyethanone
SMILESC[C@H]1C[C@H](C)CN(C(=O)COc2ncnc3scc(-c4ccc(F)cc4)c23)C1
InChIInChI=1S/C21H22FN3O2S/c1-13-7-14(2)9-25(8-13)18(26)10-27-20-19-17(11-28-21(19)24-12-23-20)15-3-5-16(22)6-4-15/h3-6,11-14H,7-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyUBWXGBWMCYHMJA-KBPBESRZSA-N
XLogP4.38
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 ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyethanone
CID 2483989
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 2408869
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-1-pyrrolidin-1-ylethanone
CID 2085156
N-butan-2-yl-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
CID 4005509
2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyethanol
CID 68534883
2-[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-1-morpholin-4-ylethanone
CID 8891685
N-(1-cyano-1-cyclopropylethyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
CID 84602445
N-(2,5-difluorophenyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
CID 2483830
2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-(furan-2-ylmethyl)acetamide
CID 2085084
5-(4-fluorophenyl)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 18195142
1-(3,5-dimethylpiperidin-1-yl)-2-quinazolin-4-yloxyethanone
CID 4164452
5-(4-fluorophenyl)-4-(3-phenoxypropoxy)thieno[2,3-d]pyrimidine
CID 11668030

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyethanone?
The IUPAC name of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyethanone (CID 2477856) is 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyethanone.
What is the SMILES notation for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyethanone?
The canonical SMILES for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyethanone is C[C@H]1C[C@H](C)CN(C(=O)COc2ncnc3scc(-c4ccc(F)cc4)c23)C1.
What is the InChIKey of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyethanone?
The InChIKey is UBWXGBWMCYHMJA-KBPBESRZSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-13-7-14(2)9-25(8-13)18(26)10-27-20-19-17(11-28-21(19)24-12-23-20)15-3-5-16(22)6-4-15/h3-6,11-14H,7-10H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyethanone?
1-[(3S,5S)-3,5-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 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyethanone is sourced from PubChem (CID 2477856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).