2-(furan-2-yl)-5-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile

C21H18N4O3 — CID 55568817

IUPAC2-(furan-2-yl)-5-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H18N4O3/c22-15-17-21(28-20(23-17)18-7-4-14-27-18)25-12-10-24(11-13-25)19(26)9-8-16-5-2-1-3-6-16/h1-9,14H,10-13H2/b9-8+
InChIKeyMPAHBQZPNFLKFC-CMDGGOBGSA-N
MW374.40 g/mol
LogP3.17
Rot. Bonds4

About 2-(furan-2-yl)-5-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile

2-(furan-2-yl)-5-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 55568817) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(furan-2-yl)-5-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
PubChem CID55568817
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name2-(furan-2-yl)-5-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H18N4O3/c22-15-17-21(28-20(23-17)18-7-4-14-27-18)25-12-10-24(11-13-25)19(26)9-8-16-5-2-1-3-6-16/h1-9,14H,10-13H2/b9-8+
InChIKeyMPAHBQZPNFLKFC-CMDGGOBGSA-N
XLogP3.17
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(furan-2-yl)-5-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile (CID 55568817) is 2-(furan-2-yl)-5-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(furan-2-yl)-5-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(furan-2-yl)-5-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of 2-(furan-2-yl)-5-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is MPAHBQZPNFLKFC-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H18N4O3/c22-15-17-21(28-20(23-17)18-7-4-14-27-18)25-12-10-24(11-13-25)19(26)9-8-16-5-2-1-3-6-16/h1-9,14H,10-13H2/b9-8+.
What are the key properties of 2-(furan-2-yl)-5-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
2-(furan-2-yl)-5-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 374.40 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-5-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 55568817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).