3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C22H27N3O2S — CID 16868214

IUPAC3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2c(n1)SCC2CC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H27N3O2S/c1-2-18-13-21(27)25-19(15-28-22(25)23-18)14-20(26)24-10-8-17(9-11-24)12-16-6-4-3-5-7-16/h3-7,13,17,19H,2,8-12,14-15H2,1H3
InChIKeyHZDVWAATAZUNBQ-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.32
Rot. Bonds5

About 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one

3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 16868214) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID16868214
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2c(n1)SCC2CC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H27N3O2S/c1-2-18-13-21(27)25-19(15-28-22(25)23-18)14-20(26)24-10-8-17(9-11-24)12-16-6-4-3-5-7-16/h3-7,13,17,19H,2,8-12,14-15H2,1H3
InChIKeyHZDVWAATAZUNBQ-UHFFFAOYSA-N
XLogP3.32
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 16868208
2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133342557
12-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(3-chlorophenyl)-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 16859747
1-(4-benzylpiperidin-1-yl)-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 39081188
1-(4-benzylpiperidin-1-yl)-2-cyclopentylethanone
CID 127122886
3-(4-benzylpiperidin-1-yl)-3-oxo-N-propan-2-ylpropanamide
CID 108940852
1-(4-benzylpiperidin-1-yl)-2-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]ethanone
CID 110386760
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-ethylphenyl)pyridazin-3-one
CID 121051013
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]ethanesulfonamide
CID 112995482
1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108942755
1-(4-benzylpiperidin-1-yl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]ethanone
CID 133342486
N-[4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 41228041

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 16868214) is 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CCc1cc(=O)n2c(n1)SCC2CC(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is HZDVWAATAZUNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-2-18-13-21(27)25-19(15-28-22(25)23-18)14-20(26)24-10-8-17(9-11-24)12-16-6-4-3-5-7-16/h3-7,13,17,19H,2,8-12,14-15H2,1H3.
What are the key properties of 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 397.54 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 16868214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).