[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate

C20H23N3O5S — CID 8731896

IUPAC[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
SMILESCC(=O)N1CCN(C(=O)COC(=O)c2ccccc2OCc2csc(C)n2)CC1
InChIInChI=1S/C20H23N3O5S/c1-14-21-16(13-29-14)11-27-18-6-4-3-5-17(18)20(26)28-12-19(25)23-9-7-22(8-10-23)15(2)24/h3-6,13H,7-12H2,1-2H3
InChIKeyNHCJADBLIZDMKU-UHFFFAOYSA-N
MW417.49 g/mol
LogP1.88
Rot. Bonds6

About [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate

[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (PubChem CID 8731896) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
PubChem CID8731896
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
SMILESCC(=O)N1CCN(C(=O)COC(=O)c2ccccc2OCc2csc(C)n2)CC1
InChIInChI=1S/C20H23N3O5S/c1-14-21-16(13-29-14)11-27-18-6-4-3-5-17(18)20(26)28-12-19(25)23-9-7-22(8-10-23)15(2)24/h3-6,13H,7-12H2,1-2H3
InChIKeyNHCJADBLIZDMKU-UHFFFAOYSA-N
XLogP1.88
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate with MolForge

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Related Compounds

[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8731831
[2-(2-chlorophenyl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8731957
[2-(cyclopropylamino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8731788
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8732248
[(2R)-1-amino-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8732115
(4-methoxycarbonylphenyl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8731714
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 11932579
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8732141
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16607034
[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8732218
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8731970
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8732185

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The IUPAC name of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (CID 8731896) is [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The canonical SMILES for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is CC(=O)N1CCN(C(=O)COC(=O)c2ccccc2OCc2csc(C)n2)CC1.
What is the InChIKey of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The InChIKey is NHCJADBLIZDMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-14-21-16(13-29-14)11-27-18-6-4-3-5-17(18)20(26)28-12-19(25)23-9-7-22(8-10-23)15(2)24/h3-6,13H,7-12H2,1-2H3.
What are the key properties of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate has a molecular weight of 417.49 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 8731896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).