5-(4-butanoylpiperazin-1-yl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile

C21H24N4O3 — CID 16647423

IUPAC5-(4-butanoylpiperazin-1-yl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
SMILESCCCC(=O)N1CCN(c2oc(/C=C/c3ccccc3OC)nc2C#N)CC1
InChIInChI=1S/C21H24N4O3/c1-3-6-20(26)24-11-13-25(14-12-24)21-17(15-22)23-19(28-21)10-9-16-7-4-5-8-18(16)27-2/h4-5,7-10H,3,6,11-14H2,1-2H3/b10-9+
InChIKeyBOAJBXXYCDCJPW-MDZDMXLPSA-N
MW380.45 g/mol
LogP3.17
Rot. Bonds6

About 5-(4-butanoylpiperazin-1-yl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile

5-(4-butanoylpiperazin-1-yl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile (PubChem CID 16647423) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 5-(4-butanoylpiperazin-1-yl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-butanoylpiperazin-1-yl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
PubChem CID16647423
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name5-(4-butanoylpiperazin-1-yl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
SMILESCCCC(=O)N1CCN(c2oc(/C=C/c3ccccc3OC)nc2C#N)CC1
InChIInChI=1S/C21H24N4O3/c1-3-6-20(26)24-11-13-25(14-12-24)21-17(15-22)23-19(28-21)10-9-16-7-4-5-8-18(16)27-2/h4-5,7-10H,3,6,11-14H2,1-2H3/b10-9+
InChIKeyBOAJBXXYCDCJPW-MDZDMXLPSA-N
XLogP3.17
TPSA82.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-butanoylpiperazin-1-yl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(4-butanoylpiperazin-1-yl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile (CID 16647423) is 5-(4-butanoylpiperazin-1-yl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(4-butanoylpiperazin-1-yl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(4-butanoylpiperazin-1-yl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile is CCCC(=O)N1CCN(c2oc(/C=C/c3ccccc3OC)nc2C#N)CC1.
What is the InChIKey of 5-(4-butanoylpiperazin-1-yl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is BOAJBXXYCDCJPW-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-3-6-20(26)24-11-13-25(14-12-24)21-17(15-22)23-19(28-21)10-9-16-7-4-5-8-18(16)27-2/h4-5,7-10H,3,6,11-14H2,1-2H3/b10-9+.
What are the key properties of 5-(4-butanoylpiperazin-1-yl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
5-(4-butanoylpiperazin-1-yl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 380.45 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butanoylpiperazin-1-yl)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 16647423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).