5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile

C21H20N4O2S — CID 6200494

IUPAC5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(N2CCN(c3oc(/C=C/c4cccs4)nc3C#N)CC2)cc1
InChIInChI=1S/C21H20N4O2S/c1-26-17-6-4-16(5-7-17)24-10-12-25(13-11-24)21-19(15-22)23-20(27-21)9-8-18-3-2-14-28-18/h2-9,14H,10-13H2,1H3/b9-8+
InChIKeyDOQXYMPPNNOHIT-CMDGGOBGSA-N
MW392.48 g/mol
LogP4.11
Rot. Bonds5

About 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile

5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile (PubChem CID 6200494) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile
PubChem CID6200494
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(N2CCN(c3oc(/C=C/c4cccs4)nc3C#N)CC2)cc1
InChIInChI=1S/C21H20N4O2S/c1-26-17-6-4-16(5-7-17)24-10-12-25(13-11-24)21-19(15-22)23-20(27-21)9-8-18-3-2-14-28-18/h2-9,14H,10-13H2,1H3/b9-8+
InChIKeyDOQXYMPPNNOHIT-CMDGGOBGSA-N
XLogP4.11
TPSA65.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-piperidin-1-yl-2-(2-thiophen-2-ylethenyl)-1,3-oxazole-4-carbonitrile
CID 4750727
2-[2-(4-ethoxyphenyl)ethenyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 4750675
5-(4-benzylpiperazin-1-yl)-2-(2-thiophen-2-ylethenyl)-1,3-oxazole-4-carbonitrile
CID 2986342
5-(3,5-dimethylpiperidin-1-yl)-2-(2-thiophen-2-ylethenyl)-1,3-oxazole-4-carbonitrile
CID 4750728
5-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile
CID 16647622
5-(4-benzylpiperidin-1-yl)-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile
CID 6200495
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-(4-phenylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
CID 6200373
5-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200332
5-(4-benzoylpiperazin-1-yl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 16647281
5-(dimethylamino)-2-(2-thiophen-2-ylethenyl)-1,3-oxazole-4-carbonitrile
CID 2989339
5-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile
CID 16647635
2-[2-(3-methoxyphenyl)ethenyl]-5-(4-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile
CID 4750470

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile (CID 6200494) is 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile is COc1ccc(N2CCN(c3oc(/C=C/c4cccs4)nc3C#N)CC2)cc1.
What is the InChIKey of 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is DOQXYMPPNNOHIT-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-26-17-6-4-16(5-7-17)24-10-12-25(13-11-24)21-19(15-22)23-20(27-21)9-8-18-3-2-14-28-18/h2-9,14H,10-13H2,1H3/b9-8+.
What are the key properties of 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile?
5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 392.48 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 6200494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).