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

C25H19FN4O3S — CID 55618151

IUPAC5-[4-[(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)/C=C/c2ccc(-c3ccc(F)cc3)s2)CC1
InChIInChI=1S/C25H19FN4O3S/c26-18-5-3-17(4-6-18)22-9-7-19(34-22)8-10-23(31)29-11-13-30(14-12-29)25-20(16-27)28-24(33-25)21-2-1-15-32-21/h1-10,15H,11-14H2/b10-8+
InChIKeyOQMFJCDDRVVDMV-CSKARUKUSA-N
MW474.52 g/mol
LogP5.04
Rot. Bonds5

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

5-[4-[(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile (PubChem CID 55618151) has the molecular formula C25H19FN4O3S and a molecular weight of 474.52 g/mol. Its IUPAC name is 5-[4-[(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-[(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
PubChem CID55618151
Molecular FormulaC25H19FN4O3S
Molecular Weight474.52 g/mol
Exact Mass474.12
IUPAC Name5-[4-[(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)/C=C/c2ccc(-c3ccc(F)cc3)s2)CC1
InChIInChI=1S/C25H19FN4O3S/c26-18-5-3-17(4-6-18)22-9-7-19(34-22)8-10-23(31)29-11-13-30(14-12-29)25-20(16-27)28-24(33-25)21-2-1-15-32-21/h1-10,15H,11-14H2/b10-8+
InChIKeyOQMFJCDDRVVDMV-CSKARUKUSA-N
XLogP5.04
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-[4-[(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[4-[(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile (CID 55618151) is 5-[4-[(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[4-[(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[4-[(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)/C=C/c2ccc(-c3ccc(F)cc3)s2)CC1.
What is the InChIKey of 5-[4-[(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile?
The InChIKey is OQMFJCDDRVVDMV-CSKARUKUSA-N. The full InChI is InChI=1S/C25H19FN4O3S/c26-18-5-3-17(4-6-18)22-9-7-19(34-22)8-10-23(31)29-11-13-30(14-12-29)25-20(16-27)28-24(33-25)21-2-1-15-32-21/h1-10,15H,11-14H2/b10-8+.
What are the key properties of 5-[4-[(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile?
5-[4-[(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile has a molecular weight of 474.52 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 55618151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).