5-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile

C19H16N6O5 — CID 55618175

IUPAC5-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2ccc(N)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H16N6O5/c20-11-14-19(30-17(22-14)16-2-1-9-29-16)24-7-5-23(6-8-24)18(26)12-3-4-13(21)15(10-12)25(27)28/h1-4,9-10H,5-8,21H2
InChIKeyNRKQZLWMNRYMHD-UHFFFAOYSA-N
MW408.37 g/mol
LogP2.26
Rot. Bonds4

About 5-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile

5-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile (PubChem CID 55618175) has the molecular formula C19H16N6O5 and a molecular weight of 408.37 g/mol. Its IUPAC name is 5-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
PubChem CID55618175
Molecular FormulaC19H16N6O5
Molecular Weight408.37 g/mol
Exact Mass408.12
IUPAC Name5-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2ccc(N)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H16N6O5/c20-11-14-19(30-17(22-14)16-2-1-9-29-16)24-7-5-23(6-8-24)18(26)12-3-4-13(21)15(10-12)25(27)28/h1-4,9-10H,5-8,21H2
InChIKeyNRKQZLWMNRYMHD-UHFFFAOYSA-N
XLogP2.26
TPSA155.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(furan-2-yl)-5-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 86924526
methyl 4-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzoate
CID 55609286
2-(furan-2-yl)-5-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 38495098
5-[4-(4-cyclopentyloxy-3-methoxybenzoyl)piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
CID 55829909
5-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
CID 46411552
2-(furan-2-yl)-5-[4-(2-methoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 6463127
2-(furan-2-yl)-5-[4-(5-pyridin-4-yl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 112838886
2-(furan-2-yl)-5-[4-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 55617972
2-(furan-2-yl)-5-[4-[(E)-3-phenylbut-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 94654381
[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-oxoethyl] 2,2-diphenylacetate
CID 55731886
2-(furan-2-yl)-5-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 55568817
2-(furan-2-yl)-5-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 133393395

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile (CID 55618175) is 5-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2ccc(N)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 5-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile?
The InChIKey is NRKQZLWMNRYMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O5/c20-11-14-19(30-17(22-14)16-2-1-9-29-16)24-7-5-23(6-8-24)18(26)12-3-4-13(21)15(10-12)25(27)28/h1-4,9-10H,5-8,21H2.
What are the key properties of 5-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile?
5-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile has a molecular weight of 408.37 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 55618175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).