ethyl 4-[4-[(2E)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]-3-oxopiperazin-1-yl]butanoate

C19H31N3O4S — CID 87661572

IUPACethyl 4-[4-[(2E)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]-3-oxopiperazin-1-yl]butanoate
SMILESCCOC(=O)CCCN1CCN(C/C=C2\CNCCC2SC(C)=O)C(=O)C1
InChIInChI=1S/C19H31N3O4S/c1-3-26-19(25)5-4-9-21-11-12-22(18(24)14-21)10-7-16-13-20-8-6-17(16)27-15(2)23/h7,17,20H,3-6,8-14H2,1-2H3/b16-7+
InChIKeyFEXWOTGVYPSIOH-FRKPEAEDSA-N
MW397.54 g/mol
LogP1.04
Rot. Bonds8

About ethyl 4-[4-[(2E)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]-3-oxopiperazin-1-yl]butanoate

ethyl 4-[4-[(2E)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]-3-oxopiperazin-1-yl]butanoate (PubChem CID 87661572) has the molecular formula C19H31N3O4S and a molecular weight of 397.54 g/mol. Its IUPAC name is ethyl 4-[4-[(2E)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]-3-oxopiperazin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[(2E)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]-3-oxopiperazin-1-yl]butanoate
PubChem CID87661572
Molecular FormulaC19H31N3O4S
Molecular Weight397.54 g/mol
Exact Mass397.20
IUPAC Nameethyl 4-[4-[(2E)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]-3-oxopiperazin-1-yl]butanoate
SMILESCCOC(=O)CCCN1CCN(C/C=C2\CNCCC2SC(C)=O)C(=O)C1
InChIInChI=1S/C19H31N3O4S/c1-3-26-19(25)5-4-9-21-11-12-22(18(24)14-21)10-7-16-13-20-8-6-17(16)27-15(2)23/h7,17,20H,3-6,8-14H2,1-2H3/b16-7+
InChIKeyFEXWOTGVYPSIOH-FRKPEAEDSA-N
XLogP1.04
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]butanoate
CID 150220157
ethyl 3-[4-[2-[4-acetylsulfanyl-1-[1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate
CID 91251092
ethyl 5-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate;2,2,2-trifluoroacetic acid
CID 23138653
ethyl 3-[3-[(E)-[(4R)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
CID 87565785
ethyl 3-[3-[(E)-[(4S)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
CID 87565704
ethyl 3-[3-[[(4R)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
CID 173108881
ethyl 2-[1-[(2Z)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate;2,2,2-trifluoroacetic acid
CID 87662638
ethyl 4-[4-[(2E)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoate;dihydrochloride
CID 87663725
methyl 3-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]propanoate
CID 74020253
ethyl 3-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate
CID 69024294
ethyl 3-[4-[2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoate
CID 69025868
ethyl 3-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoate
CID 69027114

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2E)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]-3-oxopiperazin-1-yl]butanoate?
The IUPAC name of ethyl 4-[4-[(2E)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]-3-oxopiperazin-1-yl]butanoate (CID 87661572) is ethyl 4-[4-[(2E)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]-3-oxopiperazin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[4-[(2E)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]-3-oxopiperazin-1-yl]butanoate?
The canonical SMILES for ethyl 4-[4-[(2E)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]-3-oxopiperazin-1-yl]butanoate is CCOC(=O)CCCN1CCN(C/C=C2\CNCCC2SC(C)=O)C(=O)C1.
What is the InChIKey of ethyl 4-[4-[(2E)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]-3-oxopiperazin-1-yl]butanoate?
The InChIKey is FEXWOTGVYPSIOH-FRKPEAEDSA-N. The full InChI is InChI=1S/C19H31N3O4S/c1-3-26-19(25)5-4-9-21-11-12-22(18(24)14-21)10-7-16-13-20-8-6-17(16)27-15(2)23/h7,17,20H,3-6,8-14H2,1-2H3/b16-7+.
What are the key properties of ethyl 4-[4-[(2E)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]-3-oxopiperazin-1-yl]butanoate?
ethyl 4-[4-[(2E)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]-3-oxopiperazin-1-yl]butanoate has a molecular weight of 397.54 g/mol, XLogP of 1.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2E)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]-3-oxopiperazin-1-yl]butanoate is sourced from PubChem (CID 87661572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).