ethyl 4-[[4-[4-(2-acetamidoethyl)-3-fluorophenyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate

C21H27FN4O3S — CID 60528992

IUPACethyl 4-[[4-[4-(2-acetamidoethyl)-3-fluorophenyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nc(-c3ccc(CCNC(C)=O)c(F)c3)cs2)CC1
InChIInChI=1S/C21H27FN4O3S/c1-3-29-21(28)26-10-7-17(8-11-26)24-20-25-19(13-30-20)16-5-4-15(18(22)12-16)6-9-23-14(2)27/h4-5,12-13,17H,3,6-11H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyXHGPLNYOAPVEMG-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.66
Rot. Bonds7

About ethyl 4-[[4-[4-(2-acetamidoethyl)-3-fluorophenyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate

ethyl 4-[[4-[4-(2-acetamidoethyl)-3-fluorophenyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate (PubChem CID 60528992) has the molecular formula C21H27FN4O3S and a molecular weight of 434.54 g/mol. Its IUPAC name is ethyl 4-[[4-[4-(2-acetamidoethyl)-3-fluorophenyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[4-(2-acetamidoethyl)-3-fluorophenyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
PubChem CID60528992
Molecular FormulaC21H27FN4O3S
Molecular Weight434.54 g/mol
Exact Mass434.18
IUPAC Nameethyl 4-[[4-[4-(2-acetamidoethyl)-3-fluorophenyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nc(-c3ccc(CCNC(C)=O)c(F)c3)cs2)CC1
InChIInChI=1S/C21H27FN4O3S/c1-3-29-21(28)26-10-7-17(8-11-26)24-20-25-19(13-30-20)16-5-4-15(18(22)12-16)6-9-23-14(2)27/h4-5,12-13,17H,3,6-11H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyXHGPLNYOAPVEMG-UHFFFAOYSA-N
XLogP3.66
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[4-[4-(2-acetamidoethyl)-3-fluorophenyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
CID 47037417
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CID 60529056
ethyl 4-[[2-(cyclopropylamino)-6-phenylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112933135
ethyl 4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 17121909
2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetamide
CID 71921232
ethyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112867497
ethyl 4-(2-acetamidoethylamino)piperidine-1-carboxylate
CID 43226799
1-acetyl-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 17453393
ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-thiazole-4-carboxylate
CID 23131099
ethyl 4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 9431036
ethyl 2-[4-[[4-[4-(C-ethoxycarbonimidoyl)phenyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]acetate
CID 10573958
ethyl 4-[(2,6-dimethylpyrimidin-4-yl)amino]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[4-(2-acetamidoethyl)-3-fluorophenyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-[4-(2-acetamidoethyl)-3-fluorophenyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate (CID 60528992) is ethyl 4-[[4-[4-(2-acetamidoethyl)-3-fluorophenyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[4-(2-acetamidoethyl)-3-fluorophenyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-[4-(2-acetamidoethyl)-3-fluorophenyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2nc(-c3ccc(CCNC(C)=O)c(F)c3)cs2)CC1.
What is the InChIKey of ethyl 4-[[4-[4-(2-acetamidoethyl)-3-fluorophenyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is XHGPLNYOAPVEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3S/c1-3-29-21(28)26-10-7-17(8-11-26)24-20-25-19(13-30-20)16-5-4-15(18(22)12-16)6-9-23-14(2)27/h4-5,12-13,17H,3,6-11H2,1-2H3,(H,23,27)(H,24,25).
What are the key properties of ethyl 4-[[4-[4-(2-acetamidoethyl)-3-fluorophenyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[4-[4-(2-acetamidoethyl)-3-fluorophenyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 434.54 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[4-(2-acetamidoethyl)-3-fluorophenyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 60528992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).