1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone

C22H23FN4O2S — CID 112800791

IUPAC1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
SMILESCOc1ccc(F)cc1CN1CCN(C(=O)Cc2csc(-c3cccnc3)n2)CC1
InChIInChI=1S/C22H23FN4O2S/c1-29-20-5-4-18(23)11-17(20)14-26-7-9-27(10-8-26)21(28)12-19-15-30-22(25-19)16-3-2-6-24-13-16/h2-6,11,13,15H,7-10,12,14H2,1H3
InChIKeyJECYYXGZUQKSJT-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.24
Rot. Bonds6

About 1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone

1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone (PubChem CID 112800791) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
PubChem CID112800791
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC Name1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
SMILESCOc1ccc(F)cc1CN1CCN(C(=O)Cc2csc(-c3cccnc3)n2)CC1
InChIInChI=1S/C22H23FN4O2S/c1-29-20-5-4-18(23)11-17(20)14-26-7-9-27(10-8-26)21(28)12-19-15-30-22(25-19)16-3-2-6-24-13-16/h2-6,11,13,15H,7-10,12,14H2,1H3
InChIKeyJECYYXGZUQKSJT-UHFFFAOYSA-N
XLogP3.24
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(2-methylpropyl)piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 134061266
1-piperazin-1-yl-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 39161804
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]ethanone
CID 37278092
2-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 39080939
1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 55563635
2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 98023481
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 55452896
1-(4-benzhydrylpiperazin-1-yl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 39080984
2-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 55386751
1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 134021958
1-[4-(aminomethyl)piperidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
CID 119423521
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 30474573

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone (CID 112800791) is 1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone is COc1ccc(F)cc1CN1CCN(C(=O)Cc2csc(-c3cccnc3)n2)CC1.
What is the InChIKey of 1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone?
The InChIKey is JECYYXGZUQKSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c1-29-20-5-4-18(23)11-17(20)14-26-7-9-27(10-8-26)21(28)12-19-15-30-22(25-19)16-3-2-6-24-13-16/h2-6,11,13,15H,7-10,12,14H2,1H3.
What are the key properties of 1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone?
1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone has a molecular weight of 426.52 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 112800791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).