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

C22H20N4O3 — CID 94654381

IUPAC2-(furan-2-yl)-5-[4-[(E)-3-phenylbut-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESC/C(=C\C(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1)c1ccccc1
InChIInChI=1S/C22H20N4O3/c1-16(17-6-3-2-4-7-17)14-20(27)25-9-11-26(12-10-25)22-18(15-23)24-21(29-22)19-8-5-13-28-19/h2-8,13-14H,9-12H2,1H3/b16-14+
InChIKeySQOAYDXPTCKTBW-JQIJEIRASA-N
MW388.43 g/mol
LogP3.56
Rot. Bonds4

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

2-(furan-2-yl)-5-[4-[(E)-3-phenylbut-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 94654381) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-[4-[(E)-3-phenylbut-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(furan-2-yl)-5-[4-[(E)-3-phenylbut-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
PubChem CID94654381
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name2-(furan-2-yl)-5-[4-[(E)-3-phenylbut-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESC/C(=C\C(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1)c1ccccc1
InChIInChI=1S/C22H20N4O3/c1-16(17-6-3-2-4-7-17)14-20(27)25-9-11-26(12-10-25)22-18(15-23)24-21(29-22)19-8-5-13-28-19/h2-8,13-14H,9-12H2,1H3/b16-14+
InChIKeySQOAYDXPTCKTBW-JQIJEIRASA-N
XLogP3.56
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.56
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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Related Compounds

2-(furan-2-yl)-5-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 55568817
5-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
CID 55569275
2-(furan-2-yl)-5-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 86924526
2-(furan-2-yl)-5-[4-(2-methoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 6463127
[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-oxoethyl] 2,2-diphenylacetate
CID 55731886
5-[4-[2-(benzotriazol-1-yl)acetyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
CID 55618232
5-[4-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
CID 55618317
2-(furan-2-yl)-5-[4-[2-(3-methylphenyl)sulfanylacetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 52772436
2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-N-phenylacetamide
CID 46574018
5-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
CID 46411552
5-[4-[2-(2-chlorophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
CID 55617993
[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 55731536

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5-[4-[(E)-3-phenylbut-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(furan-2-yl)-5-[4-[(E)-3-phenylbut-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile (CID 94654381) is 2-(furan-2-yl)-5-[4-[(E)-3-phenylbut-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(furan-2-yl)-5-[4-[(E)-3-phenylbut-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(furan-2-yl)-5-[4-[(E)-3-phenylbut-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile is C/C(=C\C(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1)c1ccccc1.
What is the InChIKey of 2-(furan-2-yl)-5-[4-[(E)-3-phenylbut-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is SQOAYDXPTCKTBW-JQIJEIRASA-N. The full InChI is InChI=1S/C22H20N4O3/c1-16(17-6-3-2-4-7-17)14-20(27)25-9-11-26(12-10-25)22-18(15-23)24-21(29-22)19-8-5-13-28-19/h2-8,13-14H,9-12H2,1H3/b16-14+.
What are the key properties of 2-(furan-2-yl)-5-[4-[(E)-3-phenylbut-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
2-(furan-2-yl)-5-[4-[(E)-3-phenylbut-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 388.43 g/mol, XLogP of 3.56, 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-phenylbut-2-enoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 94654381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).