2-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one

C22H24N4O4S — CID 136850226

IUPAC2-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one
SMILESCOc1ccc(CC(=O)N2CCC(c3nc(-c4nccs4)cc(=O)[nH]3)CC2)cc1OC
InChIInChI=1S/C22H24N4O4S/c1-29-17-4-3-14(11-18(17)30-2)12-20(28)26-8-5-15(6-9-26)21-24-16(13-19(27)25-21)22-23-7-10-31-22/h3-4,7,10-11,13,15H,5-6,8-9,12H2,1-2H3,(H,24,25,27)
InChIKeyKZIKUTXBZVOOHM-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.86
Rot. Bonds6

About 2-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one

2-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one (PubChem CID 136850226) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is 2-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one
PubChem CID136850226
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name2-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one
SMILESCOc1ccc(CC(=O)N2CCC(c3nc(-c4nccs4)cc(=O)[nH]3)CC2)cc1OC
InChIInChI=1S/C22H24N4O4S/c1-29-17-4-3-14(11-18(17)30-2)12-20(28)26-8-5-15(6-9-26)21-24-16(13-19(27)25-21)22-23-7-10-31-22/h3-4,7,10-11,13,15H,5-6,8-9,12H2,1-2H3,(H,24,25,27)
InChIKeyKZIKUTXBZVOOHM-UHFFFAOYSA-N
XLogP2.86
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,4-dimethoxyphenyl)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 110289792
2-[1-(3-methoxycyclohexanecarbonyl)piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one
CID 136881661
2-[1-[3-[(2R)-oxolan-2-yl]propanoyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one
CID 136682517
2-[1-[(2R)-2-(3,4-dimethylphenoxy)propanoyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one
CID 136860947
2-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136816133
2-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one
CID 136881665
4-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-1H-pyridin-2-one
CID 138379727
4-(2-methoxy-3-pyridinyl)-2-[(3S)-1-[2-(4-methylphenyl)acetyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136860843
2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride
CID 53346891
1-[3-(4-amino-1H-pyrazol-5-yl)pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 154787522
2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone
CID 110091968
2-[1-[2-(3-chlorophenyl)acetyl]pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
CID 136881783

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one (CID 136850226) is 2-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one is COc1ccc(CC(=O)N2CCC(c3nc(-c4nccs4)cc(=O)[nH]3)CC2)cc1OC.
What is the InChIKey of 2-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one?
The InChIKey is KZIKUTXBZVOOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-29-17-4-3-14(11-18(17)30-2)12-20(28)26-8-5-15(6-9-26)21-24-16(13-19(27)25-21)22-23-7-10-31-22/h3-4,7,10-11,13,15H,5-6,8-9,12H2,1-2H3,(H,24,25,27).
What are the key properties of 2-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one?
2-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one has a molecular weight of 440.53 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136850226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).