[4-(2-nitrophenyl)piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone

C18H16N4O4S — CID 51311705

IUPAC[4-(2-nitrophenyl)piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
SMILESO=C(c1cc(-c2cccs2)on1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H16N4O4S/c23-18(13-12-16(26-19-13)17-6-3-11-27-17)21-9-7-20(8-10-21)14-4-1-2-5-15(14)22(24)25/h1-6,11-12H,7-10H2
InChIKeyZZWZMJPUYUEBMD-UHFFFAOYSA-N
MW384.42 g/mol
LogP3.27
Rot. Bonds4

About [4-(2-nitrophenyl)piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone

[4-(2-nitrophenyl)piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone (PubChem CID 51311705) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is [4-(2-nitrophenyl)piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(2-nitrophenyl)piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
PubChem CID51311705
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Name[4-(2-nitrophenyl)piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
SMILESO=C(c1cc(-c2cccs2)on1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H16N4O4S/c23-18(13-12-16(26-19-13)17-6-3-11-27-17)21-9-7-20(8-10-21)14-4-1-2-5-15(14)22(24)25/h1-6,11-12H,7-10H2
InChIKeyZZWZMJPUYUEBMD-UHFFFAOYSA-N
XLogP3.27
TPSA92.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5-cyclopropyl-1,2-oxazol-3-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 17420897
(4-pyridin-2-ylpiperazin-1-yl)-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
CID 18133672
[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 55929244
morpholin-4-yl-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
CID 3242386
(3-methyl-1,2-oxazol-5-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825860
piperazin-1-yl-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
CID 24858712
cyclohexyl-[4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methanone
CID 128950819
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 32688287
furan-3-yl-[4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methanone
CID 32534308
(4-hydroxy-4-methylpiperidin-1-yl)-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
CID 80706468
1-[4-(2-nitrophenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 27825004
[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
CID 32854385

Frequently Asked Questions

What is the IUPAC name of [4-(2-nitrophenyl)piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [4-(2-nitrophenyl)piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone (CID 51311705) is [4-(2-nitrophenyl)piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [4-(2-nitrophenyl)piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [4-(2-nitrophenyl)piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone is O=C(c1cc(-c2cccs2)on1)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(2-nitrophenyl)piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone?
The InChIKey is ZZWZMJPUYUEBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c23-18(13-12-16(26-19-13)17-6-3-11-27-17)21-9-7-20(8-10-21)14-4-1-2-5-15(14)22(24)25/h1-6,11-12H,7-10H2.
What are the key properties of [4-(2-nitrophenyl)piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone?
[4-(2-nitrophenyl)piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone has a molecular weight of 384.42 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-nitrophenyl)piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 51311705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).