3-[[1-[2-(3-fluorophenoxy)acetyl]-4-hydroxypiperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C22H24FN3O4S — CID 92598107

IUPAC3-[[1-[2-(3-fluorophenoxy)acetyl]-4-hydroxypiperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC3(O)CCN(C(=O)COc4cccc(F)c4)CC3)c(=O)c2c1C
InChIInChI=1S/C22H24FN3O4S/c1-14-15(2)31-20-19(14)21(28)26(13-24-20)12-22(29)6-8-25(9-7-22)18(27)11-30-17-5-3-4-16(23)10-17/h3-5,10,13,29H,6-9,11-12H2,1-2H3
InChIKeyPASRWTMEGVHGDN-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.65
Rot. Bonds5

About 3-[[1-[2-(3-fluorophenoxy)acetyl]-4-hydroxypiperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-[[1-[2-(3-fluorophenoxy)acetyl]-4-hydroxypiperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 92598107) has the molecular formula C22H24FN3O4S and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-[[1-[2-(3-fluorophenoxy)acetyl]-4-hydroxypiperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[2-(3-fluorophenoxy)acetyl]-4-hydroxypiperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID92598107
Molecular FormulaC22H24FN3O4S
Molecular Weight445.52 g/mol
Exact Mass445.15
IUPAC Name3-[[1-[2-(3-fluorophenoxy)acetyl]-4-hydroxypiperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC3(O)CCN(C(=O)COc4cccc(F)c4)CC3)c(=O)c2c1C
InChIInChI=1S/C22H24FN3O4S/c1-14-15(2)31-20-19(14)21(28)26(13-24-20)12-22(29)6-8-25(9-7-22)18(27)11-30-17-5-3-4-16(23)10-17/h3-5,10,13,29H,6-9,11-12H2,1-2H3
InChIKeyPASRWTMEGVHGDN-UHFFFAOYSA-N
XLogP2.65
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[1-[2-(3-fluorophenoxy)acetyl]-4-hydroxypiperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

3-[[4-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 92598192
3-[[4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 92598138
3-[[4-hydroxy-1-[2-(2-methylpiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 110221497
3-[[4-hydroxy-1-[3-(2-methylpiperidin-1-yl)propanoyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 110221502
3-[[4-hydroxy-1-(2-phenylpropyl)piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 46955002
1-[3-[(3-fluorophenoxy)methyl]-3-hydroxypyrrolidin-1-yl]-2-phenoxyethanone
CID 132770532
1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-2-(3-fluorophenoxy)ethanone
CID 95723952
3-[[4-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 92598177
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7939727
5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436441
3-[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 41275065
3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 36508997

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(3-fluorophenoxy)acetyl]-4-hydroxypiperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[1-[2-(3-fluorophenoxy)acetyl]-4-hydroxypiperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 92598107) is 3-[[1-[2-(3-fluorophenoxy)acetyl]-4-hydroxypiperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[2-(3-fluorophenoxy)acetyl]-4-hydroxypiperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[1-[2-(3-fluorophenoxy)acetyl]-4-hydroxypiperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(CC3(O)CCN(C(=O)COc4cccc(F)c4)CC3)c(=O)c2c1C.
What is the InChIKey of 3-[[1-[2-(3-fluorophenoxy)acetyl]-4-hydroxypiperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is PASRWTMEGVHGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4S/c1-14-15(2)31-20-19(14)21(28)26(13-24-20)12-22(29)6-8-25(9-7-22)18(27)11-30-17-5-3-4-16(23)10-17/h3-5,10,13,29H,6-9,11-12H2,1-2H3.
What are the key properties of 3-[[1-[2-(3-fluorophenoxy)acetyl]-4-hydroxypiperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-[[1-[2-(3-fluorophenoxy)acetyl]-4-hydroxypiperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 445.52 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(3-fluorophenoxy)acetyl]-4-hydroxypiperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 92598107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).