1-phenyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2,3-dione

C17H14N4O3S — CID 167997716

IUPAC1-phenyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2,3-dione
SMILESO=C1C(=O)N(c2ccccc2)CCN1Cc1nc(-c2cccs2)no1
InChIInChI=1S/C17H14N4O3S/c22-16-17(23)21(12-5-2-1-3-6-12)9-8-20(16)11-14-18-15(19-24-14)13-7-4-10-25-13/h1-7,10H,8-9,11H2
InChIKeyFWLDNIVFISQPCA-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.17
Rot. Bonds4

About 1-phenyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2,3-dione

1-phenyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2,3-dione (PubChem CID 167997716) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is 1-phenyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-phenyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2,3-dione
PubChem CID167997716
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC Name1-phenyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2,3-dione
SMILESO=C1C(=O)N(c2ccccc2)CCN1Cc1nc(-c2cccs2)no1
InChIInChI=1S/C17H14N4O3S/c22-16-17(23)21(12-5-2-1-3-6-12)9-8-20(16)11-14-18-15(19-24-14)13-7-4-10-25-13/h1-7,10H,8-9,11H2
InChIKeyFWLDNIVFISQPCA-UHFFFAOYSA-N
XLogP2.17
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5S)-3-phenyl-5-[[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]-1,3-oxazolidin-2-one
CID 97317998
2-methyl-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 79370860
5-[[2-methyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 55627333
5-[[(2S)-2-methylpiperidin-1-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 51924350
(S)-phenyl-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]methanol
CID 36669511
5-[[(2R)-2-methylpiperazin-1-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 82713468
5-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 25377720
5-[(2-methylpiperazin-1-yl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole;hydrochloride
CID 119916503
5-[3-(4-benzylpiperazin-1-yl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 55409511
(2-aminophenyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 119946361
(2S,3aR,7aS)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125144160
N-propan-2-yl-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 43928606

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2,3-dione?
The IUPAC name of 1-phenyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2,3-dione (CID 167997716) is 1-phenyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-phenyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2,3-dione?
The canonical SMILES for 1-phenyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2,3-dione is O=C1C(=O)N(c2ccccc2)CCN1Cc1nc(-c2cccs2)no1.
What is the InChIKey of 1-phenyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2,3-dione?
The InChIKey is FWLDNIVFISQPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c22-16-17(23)21(12-5-2-1-3-6-12)9-8-20(16)11-14-18-15(19-24-14)13-7-4-10-25-13/h1-7,10H,8-9,11H2.
What are the key properties of 1-phenyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2,3-dione?
1-phenyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2,3-dione has a molecular weight of 354.39 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-2,3-dione is sourced from PubChem (CID 167997716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).