(Z)-4-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile

C23H22FN4OS+ — CID 135666939

IUPAC(Z)-4-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile
SMILESN#C/C(=C(/O)C[NH+]1CCN(c2ccccc2F)CC1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C23H21FN4OS/c24-19-8-4-5-9-21(19)28-12-10-27(11-13-28)15-22(29)18(14-25)23-26-20(16-30-23)17-6-2-1-3-7-17/h1-9,16,29H,10-13,15H2/p+1/b22-18-
InChIKeyZGUQIEVCRPVAOV-PYCFMQQDSA-O
MW421.52 g/mol
LogP3.15
Rot. Bonds5

About (Z)-4-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile

(Z)-4-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile (PubChem CID 135666939) has the molecular formula C23H22FN4OS+ and a molecular weight of 421.52 g/mol. Its IUPAC name is (Z)-4-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile.

Molecular Properties

Compound Name(Z)-4-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile
PubChem CID135666939
Molecular FormulaC23H22FN4OS+
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name(Z)-4-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile
SMILESN#C/C(=C(/O)C[NH+]1CCN(c2ccccc2F)CC1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C23H21FN4OS/c24-19-8-4-5-9-21(19)28-12-10-27(11-13-28)15-22(29)18(14-25)23-26-20(16-30-23)17-6-2-1-3-7-17/h1-9,16,29H,10-13,15H2/p+1/b22-18-
InChIKeyZGUQIEVCRPVAOV-PYCFMQQDSA-O
XLogP3.15
TPSA64.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile
CID 135725998
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-morpholin-4-ium-4-ylbut-2-enenitrile
CID 135796348
(Z)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile
CID 135474172
4-chloro-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile
CID 141160692
1-(2-fluorophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7047568
2-(4-phenylpiperazin-1-ium-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 7339731
ethyl (3S)-1-[(Z)-3-cyano-2-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-enyl]piperidine-3-carboxylate
CID 135577581
3-(3,4-difluoroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3759662
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(dipropylamino)-3-hydroxybut-2-enenitrile
CID 135766948
2-methyl-N'-[2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-ium-1-yl]acetyl]propanehydrazide
CID 7435853
[1-cyano-1-(4-phenyl-1,3-thiazol-2-yl)but-1-en-2-yl] 2-methylprop-2-enoate
CID 70259707
(Z)-4-chloro-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-phenylbut-2-enenitrile
CID 135691138

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile?
The IUPAC name of (Z)-4-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile (CID 135666939) is (Z)-4-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile.
What is the SMILES notation for (Z)-4-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile?
The canonical SMILES for (Z)-4-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile is N#C/C(=C(/O)C[NH+]1CCN(c2ccccc2F)CC1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of (Z)-4-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile?
The InChIKey is ZGUQIEVCRPVAOV-PYCFMQQDSA-O. The full InChI is InChI=1S/C23H21FN4OS/c24-19-8-4-5-9-21(19)28-12-10-27(11-13-28)15-22(29)18(14-25)23-26-20(16-30-23)17-6-2-1-3-7-17/h1-9,16,29H,10-13,15H2/p+1/b22-18-.
What are the key properties of (Z)-4-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile?
(Z)-4-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile has a molecular weight of 421.52 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile is sourced from PubChem (CID 135666939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).