2-[1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole

C15H17FN4O2S — CID 133476537

IUPAC2-[1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole
SMILESCC(c1nccs1)N1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H17FN4O2S/c1-11(15-17-4-9-23-15)18-5-7-19(8-6-18)13-3-2-12(16)10-14(13)20(21)22/h2-4,9-11H,5-8H2,1H3
InChIKeyPDYIGIUMVFNQEM-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.07
Rot. Bonds4

About 2-[1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole

2-[1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole (PubChem CID 133476537) has the molecular formula C15H17FN4O2S and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole
PubChem CID133476537
Molecular FormulaC15H17FN4O2S
Molecular Weight336.39 g/mol
Exact Mass336.11
IUPAC Name2-[1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole
SMILESCC(c1nccs1)N1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H17FN4O2S/c1-11(15-17-4-9-23-15)18-5-7-19(8-6-18)13-3-2-12(16)10-14(13)20(21)22/h2-4,9-11H,5-8H2,1H3
InChIKeyPDYIGIUMVFNQEM-UHFFFAOYSA-N
XLogP3.07
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole
CID 133476620
2-[1-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole
CID 133476612
N-methyl-5-nitro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzamide
CID 133476554
2-[1-[4-(3-bromo-5-nitro-4-pyridinyl)piperazin-1-yl]ethyl]-1,3-thiazole
CID 133476609
2-[1-[4-[(4-methyl-3-nitrophenyl)methyl]piperazin-1-yl]ethyl]-1,3-thiazole
CID 122143737
1-benzhydryl-4-(4-fluoro-2-nitrophenyl)piperazine
CID 9186905
[2-methyl-3,5-dinitro-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]phenyl]methanol
CID 133476616
4-(4-fluoro-2-nitrophenyl)thiomorpholine
CID 52679103
1-(4-fluoro-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine
CID 78805462
4-chloro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzonitrile
CID 133476408
5-nitro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]pyridine-3-carboxamide
CID 133476732
1-(4-fluoro-2-nitrophenyl)piperazine
CID 2737435

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole?
The IUPAC name of 2-[1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole (CID 133476537) is 2-[1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole.
What is the SMILES notation for 2-[1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole?
The canonical SMILES for 2-[1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole is CC(c1nccs1)N1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole?
The InChIKey is PDYIGIUMVFNQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O2S/c1-11(15-17-4-9-23-15)18-5-7-19(8-6-18)13-3-2-12(16)10-14(13)20(21)22/h2-4,9-11H,5-8H2,1H3.
What are the key properties of 2-[1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole?
2-[1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole has a molecular weight of 336.39 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole is sourced from PubChem (CID 133476537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).