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

C20H24N4O2S — CID 5055797

IUPAC3-[4-[4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
SMILESCC(C)Oc1ccccc1C=C1SC(N2CCN(CCC#N)CC2)=NC1=O
InChIInChI=1S/C20H24N4O2S/c1-15(2)26-17-7-4-3-6-16(17)14-18-19(25)22-20(27-18)24-12-10-23(11-13-24)9-5-8-21/h3-4,6-7,14-15H,5,9-13H2,1-2H3
InChIKeyMXBMCSYNYZTOSR-UHFFFAOYSA-N
MW384.51 g/mol
LogP2.98
Rot. Bonds5

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

3-[4-[4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile (PubChem CID 5055797) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 3-[4-[4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
PubChem CID5055797
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name3-[4-[4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
SMILESCC(C)Oc1ccccc1C=C1SC(N2CCN(CCC#N)CC2)=NC1=O
InChIInChI=1S/C20H24N4O2S/c1-15(2)26-17-7-4-3-6-16(17)14-18-19(25)22-20(27-18)24-12-10-23(11-13-24)9-5-8-21/h3-4,6-7,14-15H,5,9-13H2,1-2H3
InChIKeyMXBMCSYNYZTOSR-UHFFFAOYSA-N
XLogP2.98
TPSA68.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(5-benzylidene-4-oxo-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile
CID 3135992
(5Z)-5-[(2-ethoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 936974
3-[4-[5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
CID 3136009
2-(azepan-1-yl)-5-[(2-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2878171
(5Z)-5-[(2-ethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 706516
2-(azepan-1-yl)-5-[(2-propoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 3126404
(5E)-2-(4-benzylpiperazin-1-yl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 5293900
3-[4-[5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
CID 3926397
(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 21369751
3-[4-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
CID 34879940
(5E)-2-[4-(4-nitrophenyl)piperazin-1-yl]-5-[(2-propoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 34880029
(5E)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 17129561

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile (CID 5055797) is 3-[4-[4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile is CC(C)Oc1ccccc1C=C1SC(N2CCN(CCC#N)CC2)=NC1=O.
What is the InChIKey of 3-[4-[4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile?
The InChIKey is MXBMCSYNYZTOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-15(2)26-17-7-4-3-6-16(17)14-18-19(25)22-20(27-18)24-12-10-23(11-13-24)9-5-8-21/h3-4,6-7,14-15H,5,9-13H2,1-2H3.
What are the key properties of 3-[4-[4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile?
3-[4-[4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile has a molecular weight of 384.51 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-oxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 5055797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).