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

C15H17FN4O2S — CID 133476620

IUPAC2-[1-[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole
SMILESCC(c1nccs1)N1CCN(c2cccc(F)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H17FN4O2S/c1-11(15-17-5-10-23-15)18-6-8-19(9-7-18)13-4-2-3-12(16)14(13)20(21)22/h2-5,10-11H,6-9H2,1H3
InChIKeyTVSVNAFTVSTMRU-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.07
Rot. Bonds4

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

2-[1-[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole (PubChem CID 133476620) has the molecular formula C15H17FN4O2S and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[1-[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole
PubChem CID133476620
Molecular FormulaC15H17FN4O2S
Molecular Weight336.39 g/mol
Exact Mass336.11
IUPAC Name2-[1-[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole
SMILESCC(c1nccs1)N1CCN(c2cccc(F)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H17FN4O2S/c1-11(15-17-5-10-23-15)18-6-8-19(9-7-18)13-4-2-3-12(16)14(13)20(21)22/h2-5,10-11H,6-9H2,1H3
InChIKeyTVSVNAFTVSTMRU-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-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole
CID 133476537
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
4-chloro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzonitrile
CID 133476408
[2-methyl-3,5-dinitro-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]phenyl]methanol
CID 133476616
2-[1-[4-(3-bromo-5-nitro-4-pyridinyl)piperazin-1-yl]ethyl]-1,3-thiazole
CID 133476609
2-[1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,3-thiazole
CID 133476438
5-nitro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]pyridine-3-carboxamide
CID 133476732
2-[1-[4-[(4-methyl-3-nitrophenyl)methyl]piperazin-1-yl]ethyl]-1,3-thiazole
CID 122143737
2-[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
CID 60579372
2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole
CID 133272239
4-(3-fluoro-2-nitrophenyl)-1,4-thiazinane 1-oxide
CID 62689125

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole?
The IUPAC name of 2-[1-[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole (CID 133476620) is 2-[1-[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole.
What is the SMILES notation for 2-[1-[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole?
The canonical SMILES for 2-[1-[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole is CC(c1nccs1)N1CCN(c2cccc(F)c2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[1-[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole?
The InChIKey is TVSVNAFTVSTMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O2S/c1-11(15-17-5-10-23-15)18-6-8-19(9-7-18)13-4-2-3-12(16)14(13)20(21)22/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 2-[1-[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole?
2-[1-[4-(3-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-(3-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole is sourced from PubChem (CID 133476620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).