1-(5-methyl-1,2-oxazol-3-yl)-3-[4-[4-(thiophene-2-carbonyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione

C23H22N4O4S — CID 2978637

IUPAC1-(5-methyl-1,2-oxazol-3-yl)-3-[4-[4-(thiophene-2-carbonyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
SMILESCc1cc(N2C(=O)CC(N3CCN(c4ccc(C(=O)c5cccs5)cc4)CC3)C2=O)no1
InChIInChI=1S/C23H22N4O4S/c1-15-13-20(24-31-15)27-21(28)14-18(23(27)30)26-10-8-25(9-11-26)17-6-4-16(5-7-17)22(29)19-3-2-12-32-19/h2-7,12-13,18H,8-11,14H2,1H3
InChIKeyUIIIMVJCKKJPCH-UHFFFAOYSA-N
MW450.52 g/mol
LogP2.73
Rot. Bonds5

About 1-(5-methyl-1,2-oxazol-3-yl)-3-[4-[4-(thiophene-2-carbonyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione

1-(5-methyl-1,2-oxazol-3-yl)-3-[4-[4-(thiophene-2-carbonyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione (PubChem CID 2978637) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 1-(5-methyl-1,2-oxazol-3-yl)-3-[4-[4-(thiophene-2-carbonyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(5-methyl-1,2-oxazol-3-yl)-3-[4-[4-(thiophene-2-carbonyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
PubChem CID2978637
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name1-(5-methyl-1,2-oxazol-3-yl)-3-[4-[4-(thiophene-2-carbonyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
SMILESCc1cc(N2C(=O)CC(N3CCN(c4ccc(C(=O)c5cccs5)cc4)CC3)C2=O)no1
InChIInChI=1S/C23H22N4O4S/c1-15-13-20(24-31-15)27-21(28)14-18(23(27)30)26-10-8-25(9-11-26)17-6-4-16(5-7-17)22(29)19-3-2-12-32-19/h2-7,12-13,18H,8-11,14H2,1H3
InChIKeyUIIIMVJCKKJPCH-UHFFFAOYSA-N
XLogP2.73
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-{[(5-methyl-3-isoxazolyl)amino]carbonyl}phenyl)-2-thiophenecarboxamide
CID 973273
N-(Cyclopentylcarbamoyl-thiophen-2-yl-methyl)-N'-(5-methyl-isoxazol-3-yl)-N-p-tolyl-succinamide
CID 3210696
N-(Cyclopentylcarbamoyl-phenyl-methyl)-N'-(5-methyl-isoxazol-3-yl)-N-thiophen-2-ylmethyl-succinamide
CID 3210705
N-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549211
3-hydroxy-1-(5-methylisoxazol-3-yl)-5-phenyl-4-(thiophene-2-carbonyl)-1H-pyrrol-2(5H)-one
CID 3719872
N1-(5-methylisoxazol-3-yl)-N2-((5-(thiophene-3-carbonyl)thiophen-2-yl)methyl)oxalamide
CID 76147347
N'-(4-ethylphenyl)-N'-[2-[(4-fluorophenyl)methylamino]-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)but-2-enediamide
CID 3210849
(2E)-N'-(4-Ethylphenyl)-N'-({[(4-fluorophenyl)methyl]carbamoyl}(thiophen-2-YL)methyl)-N-(5-methyl-1,2-oxazol-3-YL)but-2-enediamide
CID 5770929
5-(4-fluorophenyl)-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]thiophene-2-carboxamide
CID 45859821
2-[3-(4-fluorobenzyl)-2,4-dioxo-3,4-dihydrothieno[3,2-d]pyrimidin-1(2H)-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 46922595
2-[3-(2-fluorobenzyl)-2,4-dioxo-3,4-dihydrothieno[3,2-d]pyrimidin-1(2H)-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 46922845
(E)-N'-(4-ethylphenyl)-N'-[(1R)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)but-2-enediamide
CID 98107632

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1,2-oxazol-3-yl)-3-[4-[4-(thiophene-2-carbonyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of 1-(5-methyl-1,2-oxazol-3-yl)-3-[4-[4-(thiophene-2-carbonyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione (CID 2978637) is 1-(5-methyl-1,2-oxazol-3-yl)-3-[4-[4-(thiophene-2-carbonyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(5-methyl-1,2-oxazol-3-yl)-3-[4-[4-(thiophene-2-carbonyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(5-methyl-1,2-oxazol-3-yl)-3-[4-[4-(thiophene-2-carbonyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione is Cc1cc(N2C(=O)CC(N3CCN(c4ccc(C(=O)c5cccs5)cc4)CC3)C2=O)no1.
What is the InChIKey of 1-(5-methyl-1,2-oxazol-3-yl)-3-[4-[4-(thiophene-2-carbonyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione?
The InChIKey is UIIIMVJCKKJPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-15-13-20(24-31-15)27-21(28)14-18(23(27)30)26-10-8-25(9-11-26)17-6-4-16(5-7-17)22(29)19-3-2-12-32-19/h2-7,12-13,18H,8-11,14H2,1H3.
What are the key properties of 1-(5-methyl-1,2-oxazol-3-yl)-3-[4-[4-(thiophene-2-carbonyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione?
1-(5-methyl-1,2-oxazol-3-yl)-3-[4-[4-(thiophene-2-carbonyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione has a molecular weight of 450.52 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1,2-oxazol-3-yl)-3-[4-[4-(thiophene-2-carbonyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 2978637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).