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

C26H25N5O5 — CID 16647525

IUPAC2-[(E)-2-(3-nitrophenyl)ethenyl]-5-[4-(4-propoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCCCOc1ccc(C(=O)N2CCN(c3oc(/C=C/c4cccc([N+](=O)[O-])c4)nc3C#N)CC2)cc1
InChIInChI=1S/C26H25N5O5/c1-2-16-35-22-9-7-20(8-10-22)25(32)29-12-14-30(15-13-29)26-23(18-27)28-24(36-26)11-6-19-4-3-5-21(17-19)31(33)34/h3-11,17H,2,12-16H2,1H3/b11-6+
InChIKeyUJMANZUKVJWJMC-IZZDOVSWSA-N
MW487.52 g/mol
LogP4.38
Rot. Bonds8

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

2-[(E)-2-(3-nitrophenyl)ethenyl]-5-[4-(4-propoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 16647525) has the molecular formula C26H25N5O5 and a molecular weight of 487.52 g/mol. Its IUPAC name is 2-[(E)-2-(3-nitrophenyl)ethenyl]-5-[4-(4-propoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(E)-2-(3-nitrophenyl)ethenyl]-5-[4-(4-propoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
PubChem CID16647525
Molecular FormulaC26H25N5O5
Molecular Weight487.52 g/mol
Exact Mass487.19
IUPAC Name2-[(E)-2-(3-nitrophenyl)ethenyl]-5-[4-(4-propoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCCCOc1ccc(C(=O)N2CCN(c3oc(/C=C/c4cccc([N+](=O)[O-])c4)nc3C#N)CC2)cc1
InChIInChI=1S/C26H25N5O5/c1-2-16-35-22-9-7-20(8-10-22)25(32)29-12-14-30(15-13-29)26-23(18-27)28-24(36-26)11-6-19-4-3-5-21(17-19)31(33)34/h3-11,17H,2,12-16H2,1H3/b11-6+
InChIKeyUJMANZUKVJWJMC-IZZDOVSWSA-N
XLogP4.38
TPSA125.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 54.38
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

5-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 16647346
5-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 16647511
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 16647452
5-(4-benzoylpiperazin-1-yl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 16647281
2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[4-(3-methylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 16647290
5-(4-acetylpiperazin-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 16647564
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
[4-(4-nitrophenyl)piperazin-1-yl]-(4-propoxyphenyl)methanone
CID 2890000
2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-[4-(2-methylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 16647646
5-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 16647435
5-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 16647304

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-nitrophenyl)ethenyl]-5-[4-(4-propoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[(E)-2-(3-nitrophenyl)ethenyl]-5-[4-(4-propoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile (CID 16647525) is 2-[(E)-2-(3-nitrophenyl)ethenyl]-5-[4-(4-propoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[(E)-2-(3-nitrophenyl)ethenyl]-5-[4-(4-propoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[(E)-2-(3-nitrophenyl)ethenyl]-5-[4-(4-propoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile is CCCOc1ccc(C(=O)N2CCN(c3oc(/C=C/c4cccc([N+](=O)[O-])c4)nc3C#N)CC2)cc1.
What is the InChIKey of 2-[(E)-2-(3-nitrophenyl)ethenyl]-5-[4-(4-propoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is UJMANZUKVJWJMC-IZZDOVSWSA-N. The full InChI is InChI=1S/C26H25N5O5/c1-2-16-35-22-9-7-20(8-10-22)25(32)29-12-14-30(15-13-29)26-23(18-27)28-24(36-26)11-6-19-4-3-5-21(17-19)31(33)34/h3-11,17H,2,12-16H2,1H3/b11-6+.
What are the key properties of 2-[(E)-2-(3-nitrophenyl)ethenyl]-5-[4-(4-propoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
2-[(E)-2-(3-nitrophenyl)ethenyl]-5-[4-(4-propoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 487.52 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-nitrophenyl)ethenyl]-5-[4-(4-propoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 16647525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).