[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate

C23H22FN5O4S — CID 55818643

IUPAC[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
SMILESCC(=O)c1ccc(N2CCN(C(=O)COC(=O)c3sc(-c4ncccn4)nc3C)CC2)c(F)c1
InChIInChI=1S/C23H22FN5O4S/c1-14-20(34-22(27-14)21-25-6-3-7-26-21)23(32)33-13-19(31)29-10-8-28(9-11-29)18-5-4-16(15(2)30)12-17(18)24/h3-7,12H,8-11,13H2,1-2H3
InChIKeyHUOSGPRHBIRJSH-UHFFFAOYSA-N
MW483.53 g/mol
LogP2.76
Rot. Bonds6

About [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate

[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate (PubChem CID 55818643) has the molecular formula C23H22FN5O4S and a molecular weight of 483.53 g/mol. Its IUPAC name is [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
PubChem CID55818643
Molecular FormulaC23H22FN5O4S
Molecular Weight483.53 g/mol
Exact Mass483.14
IUPAC Name[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
SMILESCC(=O)c1ccc(N2CCN(C(=O)COC(=O)c3sc(-c4ncccn4)nc3C)CC2)c(F)c1
InChIInChI=1S/C23H22FN5O4S/c1-14-20(34-22(27-14)21-25-6-3-7-26-21)23(32)33-13-19(31)29-10-8-28(9-11-29)18-5-4-16(15(2)30)12-17(18)24/h3-7,12H,8-11,13H2,1-2H3
InChIKeyHUOSGPRHBIRJSH-UHFFFAOYSA-N
XLogP2.76
TPSA105.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] quinoxaline-2-carboxylate
CID 41461733
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-bromobenzoate
CID 41165083
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate
CID 41162819
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 46672376
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 55467929
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-phenylpropanoate
CID 41162681
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 24569578
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 46668878
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
CID 41355245
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 46669043
4-[4-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]benzonitrile
CID 32657301
1-[3-fluoro-4-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 17400897

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate (CID 55818643) is [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate is CC(=O)c1ccc(N2CCN(C(=O)COC(=O)c3sc(-c4ncccn4)nc3C)CC2)c(F)c1.
What is the InChIKey of [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate?
The InChIKey is HUOSGPRHBIRJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O4S/c1-14-20(34-22(27-14)21-25-6-3-7-26-21)23(32)33-13-19(31)29-10-8-28(9-11-29)18-5-4-16(15(2)30)12-17(18)24/h3-7,12H,8-11,13H2,1-2H3.
What are the key properties of [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate?
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate has a molecular weight of 483.53 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55818643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).