5-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazole-4-carbonitrile

C21H17N5O5 — CID 16647511

IUPAC5-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(/C=C/c2cccc([N+](=O)[O-])c2)oc1N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H17N5O5/c22-14-17-21(25-10-8-24(9-11-25)20(27)18-5-2-12-30-18)31-19(23-17)7-6-15-3-1-4-16(13-15)26(28)29/h1-7,12-13H,8-11H2/b7-6+
InChIKeySWTXYSNFCJHMAU-VOTSOKGWSA-N
MW419.40 g/mol
LogP3.18
Rot. Bonds5

About 5-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazole-4-carbonitrile

5-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazole-4-carbonitrile (PubChem CID 16647511) has the molecular formula C21H17N5O5 and a molecular weight of 419.40 g/mol. Its IUPAC name is 5-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazole-4-carbonitrile
PubChem CID16647511
Molecular FormulaC21H17N5O5
Molecular Weight419.40 g/mol
Exact Mass419.12
IUPAC Name5-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(/C=C/c2cccc([N+](=O)[O-])c2)oc1N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H17N5O5/c22-14-17-21(25-10-8-24(9-11-25)20(27)18-5-2-12-30-18)31-19(23-17)7-6-15-3-1-4-16(13-15)26(28)29/h1-7,12-13H,8-11H2/b7-6+
InChIKeySWTXYSNFCJHMAU-VOTSOKGWSA-N
XLogP3.18
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-[(E)-2-(3-nitrophenyl)ethenyl]-5-[4-(4-propoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 16647525
5-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[(E)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile
CID 16647185
5-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile
CID 16647183
5-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 16647346
2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-[4-(2-methylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 16647646
2-(furan-2-yl)-5-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 38495098
5-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 16647649
2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[4-(3-methylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 16647290
5-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
CID 55618175
5-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 16647435
2-[(E)-2-(2-chlorophenyl)ethenyl]-5-[4-(3-methylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 16647362
2-(4-chlorophenyl)-5-[4-(furan-2-carbonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 6462696

Frequently Asked Questions

What is the IUPAC name of 5-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazole-4-carbonitrile (CID 16647511) is 5-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazole-4-carbonitrile is N#Cc1nc(/C=C/c2cccc([N+](=O)[O-])c2)oc1N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 5-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is SWTXYSNFCJHMAU-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H17N5O5/c22-14-17-21(25-10-8-24(9-11-25)20(27)18-5-2-12-30-18)31-19(23-17)7-6-15-3-1-4-16(13-15)26(28)29/h1-7,12-13H,8-11H2/b7-6+.
What are the key properties of 5-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
5-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 419.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 16647511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).