6-(4-fluorophenyl)-2-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole

C21H19FN6O2S — CID 55917158

IUPAC6-(4-fluorophenyl)-2-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole
SMILESO=[N+]([O-])c1ccccc1CN1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1
InChIInChI=1S/C21H19FN6O2S/c22-17-7-5-15(6-8-17)18-14-27-20(23-18)31-21(24-27)26-11-9-25(10-12-26)13-16-3-1-2-4-19(16)28(29)30/h1-8,14H,9-13H2
InChIKeySMHYLZOIBOHBBM-UHFFFAOYSA-N
MW438.49 g/mol
LogP3.83
Rot. Bonds5

About 6-(4-fluorophenyl)-2-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole

6-(4-fluorophenyl)-2-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 55917158) has the molecular formula C21H19FN6O2S and a molecular weight of 438.49 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID55917158
Molecular FormulaC21H19FN6O2S
Molecular Weight438.49 g/mol
Exact Mass438.13
IUPAC Name6-(4-fluorophenyl)-2-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole
SMILESO=[N+]([O-])c1ccccc1CN1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1
InChIInChI=1S/C21H19FN6O2S/c22-17-7-5-15(6-8-17)18-14-27-20(23-18)31-21(24-27)26-11-9-25(10-12-26)13-16-3-1-2-4-19(16)28(29)30/h1-8,14H,9-13H2
InChIKeySMHYLZOIBOHBBM-UHFFFAOYSA-N
XLogP3.83
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]ethanol
CID 47053019
5-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 55832680
1-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]propan-1-one
CID 133269900
2-amino-1-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-methylpropan-1-one;dihydrochloride
CID 119860737
[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-(1-methylpyrrolidin-2-yl)methanone
CID 133279942
2-[4-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 25468496
6-(4-fluorophenyl)-2-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole
CID 154835728
2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 60538090
2-(4-cyclohex-2-en-1-ylpiperazin-1-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 56574520
2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carbonyl]-1H-quinolin-4-one
CID 166193777
3-[1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 52674862
1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxylic acid
CID 45106341

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-2-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 6-(4-fluorophenyl)-2-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole (CID 55917158) is 6-(4-fluorophenyl)-2-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(4-fluorophenyl)-2-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(4-fluorophenyl)-2-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole is O=[N+]([O-])c1ccccc1CN1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1.
What is the InChIKey of 6-(4-fluorophenyl)-2-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is SMHYLZOIBOHBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O2S/c22-17-7-5-15(6-8-17)18-14-27-20(23-18)31-21(24-27)26-11-9-25(10-12-26)13-16-3-1-2-4-19(16)28(29)30/h1-8,14H,9-13H2.
What are the key properties of 6-(4-fluorophenyl)-2-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole?
6-(4-fluorophenyl)-2-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 438.49 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 55917158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).