2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C20H21N5O2S — CID 50753784

IUPAC2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(Cc1csc(COc2ccccc2)n1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H21N5O2S/c26-19(24-9-11-25(12-10-24)20-21-7-4-8-22-20)13-16-15-28-18(23-16)14-27-17-5-2-1-3-6-17/h1-8,15H,9-14H2
InChIKeyFKJYMWCTFNYRTD-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.40
Rot. Bonds6

About 2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 50753784) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID50753784
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(Cc1csc(COc2ccccc2)n1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H21N5O2S/c26-19(24-9-11-25(12-10-24)20-21-7-4-8-22-20)13-16-15-28-18(23-16)14-27-17-5-2-1-3-6-17/h1-8,15H,9-14H2
InChIKeyFKJYMWCTFNYRTD-UHFFFAOYSA-N
XLogP2.40
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-pyrrolidin-1-ylethanone
CID 112500907
1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone
CID 110313616
2-[2-(pyridin-3-yloxymethyl)-1,3-thiazol-4-yl]-1-pyrrolidin-1-ylethanone
CID 110342050
1-(4-benzoylpiperazin-1-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 31189065
2-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 39080939
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 50753541
2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 46986100
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 30837593
1-(4-bromo-2,3-dihydroindol-1-yl)-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone
CID 171483114
2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
CID 166248105
1-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone
CID 166301636
2-[2-(methoxymethyl)-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 110374732

Frequently Asked Questions

What is the IUPAC name of 2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 50753784) is 2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is O=C(Cc1csc(COc2ccccc2)n1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is FKJYMWCTFNYRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c26-19(24-9-11-25(12-10-24)20-21-7-4-8-22-20)13-16-15-28-18(23-16)14-27-17-5-2-1-3-6-17/h1-8,15H,9-14H2.
What are the key properties of 2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 395.49 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 50753784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).