(Z)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile

C24H23ClN4OS — CID 135474172

IUPAC(Z)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile
SMILESN#C/C(=C(/O)CN1CCN(Cc2ccccc2)CC1)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C24H23ClN4OS/c25-20-8-6-19(7-9-20)22-17-31-24(27-22)21(14-26)23(30)16-29-12-10-28(11-13-29)15-18-4-2-1-3-5-18/h1-9,17,30H,10-13,15-16H2/b23-21-
InChIKeyFJAZEPQAXFOZKD-LNVKXUELSA-N
MW451.00 g/mol
LogP5.07
Rot. Bonds6

About (Z)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile

(Z)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile (PubChem CID 135474172) has the molecular formula C24H23ClN4OS and a molecular weight of 451.00 g/mol. Its IUPAC name is (Z)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile.

Molecular Properties

Compound Name(Z)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile
PubChem CID135474172
Molecular FormulaC24H23ClN4OS
Molecular Weight451.00 g/mol
Exact Mass450.13
IUPAC Name(Z)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile
SMILESN#C/C(=C(/O)CN1CCN(Cc2ccccc2)CC1)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C24H23ClN4OS/c25-20-8-6-19(7-9-20)22-17-31-24(27-22)21(14-26)23(30)16-29-12-10-28(11-13-29)15-18-4-2-1-3-5-18/h1-9,17,30H,10-13,15-16H2/b23-21-
InChIKeyFJAZEPQAXFOZKD-LNVKXUELSA-N
XLogP5.07
TPSA63.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.00
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(4-benzylpiperazin-1-yl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 22198171
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile
CID 2353773
(Z)-4-chloro-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-phenylbut-2-enenitrile
CID 135691138
butyl-[(Z)-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-methylazanium
CID 135666936
ethyl (3S)-1-[(Z)-3-cyano-2-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-enyl]piperidine-3-carboxylate
CID 135577581
(2R)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
CID 2310567
(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
(E)-3-(2-chlorophenyl)-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 135682086
(Z)-2,5-bis[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-(4-oxo-3H-quinazolin-2-yl)pent-2-enenitrile
CID 136777638
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(dipropylamino)-3-hydroxybut-2-enenitrile
CID 135766948
(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)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 135847071

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile?
The IUPAC name of (Z)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile (CID 135474172) is (Z)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile.
What is the SMILES notation for (Z)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile?
The canonical SMILES for (Z)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile is N#C/C(=C(/O)CN1CCN(Cc2ccccc2)CC1)c1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of (Z)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile?
The InChIKey is FJAZEPQAXFOZKD-LNVKXUELSA-N. The full InChI is InChI=1S/C24H23ClN4OS/c25-20-8-6-19(7-9-20)22-17-31-24(27-22)21(14-26)23(30)16-29-12-10-28(11-13-29)15-18-4-2-1-3-5-18/h1-9,17,30H,10-13,15-16H2/b23-21-.
What are the key properties of (Z)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile?
(Z)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile has a molecular weight of 451.00 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 135474172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).