1-[2-oxo-2-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione

C17H19N3O4S — CID 55715180

IUPAC1-[2-oxo-2-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
SMILESO=C(/C=C/c1cccs1)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1
InChIInChI=1S/C17H19N3O4S/c21-14(4-3-13-2-1-11-25-13)18-7-9-19(10-8-18)17(24)12-20-15(22)5-6-16(20)23/h1-4,11H,5-10,12H2/b4-3+
InChIKeyMLOUFMRKDPCKGC-ONEGZZNKSA-N
MW361.42 g/mol
LogP0.58
Rot. Bonds4

About 1-[2-oxo-2-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione

1-[2-oxo-2-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione (PubChem CID 55715180) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 1-[2-oxo-2-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-oxo-2-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
PubChem CID55715180
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name1-[2-oxo-2-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
SMILESO=C(/C=C/c1cccs1)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1
InChIInChI=1S/C17H19N3O4S/c21-14(4-3-13-2-1-11-25-13)18-7-9-19(10-8-18)17(24)12-20-15(22)5-6-16(20)23/h1-4,11H,5-10,12H2/b4-3+
InChIKeyMLOUFMRKDPCKGC-ONEGZZNKSA-N
XLogP0.58
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917
1-(4-cyclopropylidenepiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 171137202
(E)-3-thiophen-2-yl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 78801518
ethyl 4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate
CID 92919452
(E)-1-[4-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 94658848
1-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepan-5-one
CID 55026077
(E)-1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 43415934
(E)-3-thiophen-2-yl-N-[2-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 2316494
3-thiophen-2-yl-N-[2-[4-(3-thiophen-2-ylprop-2-enoyl)piperazin-1-yl]ethyl]prop-2-enamide;hydrochloride
CID 73242683
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 844969
(Z)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 2169714
1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-4-carboxamide
CID 51163837

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-oxo-2-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione (CID 55715180) is 1-[2-oxo-2-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-oxo-2-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-oxo-2-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione is O=C(/C=C/c1cccs1)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1.
What is the InChIKey of 1-[2-oxo-2-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione?
The InChIKey is MLOUFMRKDPCKGC-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H19N3O4S/c21-14(4-3-13-2-1-11-25-13)18-7-9-19(10-8-18)17(24)12-20-15(22)5-6-16(20)23/h1-4,11H,5-10,12H2/b4-3+.
What are the key properties of 1-[2-oxo-2-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione?
1-[2-oxo-2-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione has a molecular weight of 361.42 g/mol, XLogP of 0.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 55715180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).