ethyl 4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propoxy]benzoate

C21H26N2O5S — CID 55462369

IUPACethyl 4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(O)CN2CCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C21H26N2O5S/c1-2-27-21(26)16-5-7-18(8-6-16)28-15-17(24)14-22-9-11-23(12-10-22)20(25)19-4-3-13-29-19/h3-8,13,17,24H,2,9-12,14-15H2,1H3
InChIKeyQOIDTXBQTCPWIZ-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.12
Rot. Bonds8

About ethyl 4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propoxy]benzoate

ethyl 4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propoxy]benzoate (PubChem CID 55462369) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is ethyl 4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propoxy]benzoate
PubChem CID55462369
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Nameethyl 4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(O)CN2CCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C21H26N2O5S/c1-2-27-21(26)16-5-7-18(8-6-16)28-15-17(24)14-22-9-11-23(12-10-22)20(25)19-4-3-13-29-19/h3-8,13,17,24H,2,9-12,14-15H2,1H3
InChIKeyQOIDTXBQTCPWIZ-UHFFFAOYSA-N
XLogP2.12
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 24534312
ethyl 4-[(2S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]benzoate
CID 30415507
[4-[(2R)-3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 39951225
[4-(2-hydroxypropyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 82120170
1-[4-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 46596157
[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1119141
[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(4-ethylphenyl)methanone
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[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 55871645
ethyl 3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]benzoate
CID 86977623
[4-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 16730886
ethyl 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propoxy]benzoate?
The IUPAC name of ethyl 4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propoxy]benzoate (CID 55462369) is ethyl 4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propoxy]benzoate?
The canonical SMILES for ethyl 4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propoxy]benzoate is CCOC(=O)c1ccc(OCC(O)CN2CCN(C(=O)c3cccs3)CC2)cc1.
What is the InChIKey of ethyl 4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propoxy]benzoate?
The InChIKey is QOIDTXBQTCPWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-2-27-21(26)16-5-7-18(8-6-16)28-15-17(24)14-22-9-11-23(12-10-22)20(25)19-4-3-13-29-19/h3-8,13,17,24H,2,9-12,14-15H2,1H3.
What are the key properties of ethyl 4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propoxy]benzoate?
ethyl 4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propoxy]benzoate has a molecular weight of 418.52 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propoxy]benzoate is sourced from PubChem (CID 55462369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).