ethyl 2-[2-[[2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate

C20H30N6O3S — CID 90561837

IUPACethyl 2-[2-[[2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CN2CCN(CCn3ccnc3CC)CC2)n1
InChIInChI=1S/C20H30N6O3S/c1-3-17-21-5-6-26(17)12-11-24-7-9-25(10-8-24)14-18(27)23-20-22-16(15-30-20)13-19(28)29-4-2/h5-6,15H,3-4,7-14H2,1-2H3,(H,22,23,27)
InChIKeyWUXVRRBQKZRKQW-UHFFFAOYSA-N
MW434.57 g/mol
LogP1.26
Rot. Bonds10

About ethyl 2-[2-[[2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 90561837) has the molecular formula C20H30N6O3S and a molecular weight of 434.57 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID90561837
Molecular FormulaC20H30N6O3S
Molecular Weight434.57 g/mol
Exact Mass434.21
IUPAC Nameethyl 2-[2-[[2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CN2CCN(CCn3ccnc3CC)CC2)n1
InChIInChI=1S/C20H30N6O3S/c1-3-17-21-5-6-26(17)12-11-24-7-9-25(10-8-24)14-18(27)23-20-22-16(15-30-20)13-19(28)29-4-2/h5-6,15H,3-4,7-14H2,1-2H3,(H,22,23,27)
InChIKeyWUXVRRBQKZRKQW-UHFFFAOYSA-N
XLogP1.26
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 2-[2-(3-pyrrolidin-1-ylpropanoylamino)-1,3-thiazol-4-yl]acetate
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ethyl 4-[2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetyl]piperazine-1-carboxylate
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ethyl 2-[2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
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ethyl 2-[2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 90561837) is ethyl 2-[2-[[2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CN2CCN(CCn3ccnc3CC)CC2)n1.
What is the InChIKey of ethyl 2-[2-[[2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is WUXVRRBQKZRKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O3S/c1-3-17-21-5-6-26(17)12-11-24-7-9-25(10-8-24)14-18(27)23-20-22-16(15-30-20)13-19(28)29-4-2/h5-6,15H,3-4,7-14H2,1-2H3,(H,22,23,27).
What are the key properties of ethyl 2-[2-[[2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 434.57 g/mol, XLogP of 1.26, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 90561837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).