2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

C21H19FN4O3S — CID 16557193

IUPAC2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1csc(-c2ccc(F)cc2)n1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H19FN4O3S/c22-16-3-1-15(2-4-16)21-23-17(14-30-21)13-20(27)25-11-9-24(10-12-25)18-5-7-19(8-6-18)26(28)29/h1-8,14H,9-13H2
InChIKeyCKCGHIFUYOYZFD-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.75
Rot. Bonds5

About 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 16557193) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID16557193
Molecular FormulaC21H19FN4O3S
Molecular Weight426.47 g/mol
Exact Mass426.12
IUPAC Name2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1csc(-c2ccc(F)cc2)n1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H19FN4O3S/c22-16-3-1-15(2-4-16)21-23-17(14-30-21)13-20(27)25-11-9-24(10-12-25)18-5-7-19(8-6-18)26(28)29/h1-8,14H,9-13H2
InChIKeyCKCGHIFUYOYZFD-UHFFFAOYSA-N
XLogP3.75
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 27775312
[4-(4-nitrophenyl)piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 9033193
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]ethanone
CID 110386604
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 9081888
4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 6456473
2-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
CID 8590734
1-(4-fluorophenyl)-3-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]urea
CID 41159439
4-[4-[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]benzamide
CID 86969118
2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 16900054
2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 87019545
N-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 41160012
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone
CID 86878071

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (CID 16557193) is 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is O=C(Cc1csc(-c2ccc(F)cc2)n1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is CKCGHIFUYOYZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S/c22-16-3-1-15(2-4-16)21-23-17(14-30-21)13-20(27)25-11-9-24(10-12-25)18-5-7-19(8-6-18)26(28)29/h1-8,14H,9-13H2.
What are the key properties of 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 426.47 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 16557193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).