3-[4-[5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile

C22H22N4O3S — CID 3136009

IUPAC3-[4-[5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
SMILESCOc1ccc(-c2ccc(C=C3SC(N4CCN(CCC#N)CC4)=NC3=O)o2)cc1
InChIInChI=1S/C22H22N4O3S/c1-28-17-5-3-16(4-6-17)19-8-7-18(29-19)15-20-21(27)24-22(30-20)26-13-11-25(12-14-26)10-2-9-23/h3-8,15H,2,10-14H2,1H3
InChIKeyLFCXGCRJLFPHJD-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.46
Rot. Bonds5

About 3-[4-[5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile

3-[4-[5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile (PubChem CID 3136009) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 3-[4-[5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
PubChem CID3136009
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name3-[4-[5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
SMILESCOc1ccc(-c2ccc(C=C3SC(N4CCN(CCC#N)CC4)=NC3=O)o2)cc1
InChIInChI=1S/C22H22N4O3S/c1-28-17-5-3-16(4-6-17)19-8-7-18(29-19)15-20-21(27)24-22(30-20)26-13-11-25(12-14-26)10-2-9-23/h3-8,15H,2,10-14H2,1H3
InChIKeyLFCXGCRJLFPHJD-UHFFFAOYSA-N
XLogP3.46
TPSA82.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
CID 34879940
3-[4-[5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
CID 3926397
3-[4-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile
CID 7025052
3-[4-(5-benzylidene-4-oxo-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile
CID 3135992
(5Z)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one
CID 2027541
2-(4-methylpiperazin-1-yl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 1423604
(5E)-5-[(5-phenylfuran-2-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 936576
3-[4-[4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
CID 5055797
2-morpholin-4-yl-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-4-one
CID 3126408
(5Z)-5-[(4-methoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 2222668
(5Z)-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 1345920
2-[4-(3-methylphenyl)piperazin-1-yl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 1115790

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile (CID 3136009) is 3-[4-[5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile is COc1ccc(-c2ccc(C=C3SC(N4CCN(CCC#N)CC4)=NC3=O)o2)cc1.
What is the InChIKey of 3-[4-[5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile?
The InChIKey is LFCXGCRJLFPHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-28-17-5-3-16(4-6-17)19-8-7-18(29-19)15-20-21(27)24-22(30-20)26-13-11-25(12-14-26)10-2-9-23/h3-8,15H,2,10-14H2,1H3.
What are the key properties of 3-[4-[5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile?
3-[4-[5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile has a molecular weight of 422.51 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 3136009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).