(3S)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione

C22H25N3O2S — CID 1258703

IUPAC(3S)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H](N2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1Cc1cccs1
InChIInChI=1S/C22H25N3O2S/c26-21-16-20(22(27)25(21)17-19-9-5-15-28-19)24-13-11-23(12-14-24)10-4-8-18-6-2-1-3-7-18/h1-9,15,20H,10-14,16-17H2/b8-4+/t20-/m0/s1
InChIKeyZZSYGCAGGUDIEK-BFSLETRISA-N
MW395.53 g/mol
LogP2.71
Rot. Bonds6

About (3S)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione

(3S)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione (PubChem CID 1258703) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is (3S)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
PubChem CID1258703
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name(3S)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H](N2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1Cc1cccs1
InChIInChI=1S/C22H25N3O2S/c26-21-16-20(22(27)25(21)17-19-9-5-15-28-19)24-13-11-23(12-14-24)10-4-8-18-6-2-1-3-7-18/h1-9,15,20H,10-14,16-17H2/b8-4+/t20-/m0/s1
InChIKeyZZSYGCAGGUDIEK-BFSLETRISA-N
XLogP2.71
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methoxyphenyl)methyl]-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 5298834
(3S)-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 51617354
(3S)-1-(4-fluorophenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1040804
1-(3-fluorophenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 5293909
1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 23770821
(3S)-1-(4-methoxyphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1098250
(3S)-1-benzyl-3-[4-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 51620013
(3S)-1-(2-bromophenyl)-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 98345854
1-(2,3-dihydro-1H-inden-2-yl)-4-(3-phenylprop-2-enyl)piperazine
CID 23940986
1-[(E)-3-phenylprop-2-enyl]-4-(thiolan-3-yl)piperazine
CID 6916050
1-[(E)-3-phenylprop-2-enyl]-4-thiophen-2-ylsulfonylpiperazine;hydrochloride
CID 6603683
2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 43397283

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione (CID 1258703) is (3S)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione is O=C1C[C@H](N2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1Cc1cccs1.
What is the InChIKey of (3S)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione?
The InChIKey is ZZSYGCAGGUDIEK-BFSLETRISA-N. The full InChI is InChI=1S/C22H25N3O2S/c26-21-16-20(22(27)25(21)17-19-9-5-15-28-19)24-13-11-23(12-14-24)10-4-8-18-6-2-1-3-7-18/h1-9,15,20H,10-14,16-17H2/b8-4+/t20-/m0/s1.
What are the key properties of (3S)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione?
(3S)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione has a molecular weight of 395.53 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 1258703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).