6-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole

C14H15F2N7O2S — CID 133276329

IUPAC6-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole
SMILESO=[N+]([O-])c1c(N2CCN(Cc3nccn3C(F)F)CC2)nc2sccn12
InChIInChI=1S/C14H15F2N7O2S/c15-13(16)21-2-1-17-10(21)9-19-3-5-20(6-4-19)11-12(23(24)25)22-7-8-26-14(22)18-11/h1-2,7-8,13H,3-6,9H2
InChIKeyCGQIGRHQGQOADV-UHFFFAOYSA-N
MW383.38 g/mol
LogP2.22
Rot. Bonds5

About 6-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole

6-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole (PubChem CID 133276329) has the molecular formula C14H15F2N7O2S and a molecular weight of 383.38 g/mol. Its IUPAC name is 6-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name6-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole
PubChem CID133276329
Molecular FormulaC14H15F2N7O2S
Molecular Weight383.38 g/mol
Exact Mass383.10
IUPAC Name6-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole
SMILESO=[N+]([O-])c1c(N2CCN(Cc3nccn3C(F)F)CC2)nc2sccn12
InChIInChI=1S/C14H15F2N7O2S/c15-13(16)21-2-1-17-10(21)9-19-3-5-20(6-4-19)11-12(23(24)25)22-7-8-26-14(22)18-11/h1-2,7-8,13H,3-6,9H2
InChIKeyCGQIGRHQGQOADV-UHFFFAOYSA-N
XLogP2.22
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

5-nitro-6-[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]imidazo[2,1-b][1,3]thiazole
CID 24606974
4-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-ol
CID 80702476
2-[4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperazin-1-yl]-N-phenylacetamide
CID 31257866
2-[1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)imidazol-2-yl]ethanamine
CID 55071962
N-cyclopentyl-2-[4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperazin-1-yl]propanamide
CID 133287726
1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxamide
CID 40724852
4-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylic acid
CID 63124084
(3R)-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-3-ol
CID 40725285
cyclohexyl-[4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperazin-1-yl]methanone
CID 99251972
2-[1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-3-yl]acetamide
CID 133355900
cyclopropyl-[4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)-1,4-diazepan-1-yl]methanone
CID 133498971
5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazo[2,1-b][1,3]thiazol-6-amine
CID 25330104

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole?
The IUPAC name of 6-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole (CID 133276329) is 6-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 6-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 6-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole is O=[N+]([O-])c1c(N2CCN(Cc3nccn3C(F)F)CC2)nc2sccn12.
What is the InChIKey of 6-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole?
The InChIKey is CGQIGRHQGQOADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N7O2S/c15-13(16)21-2-1-17-10(21)9-19-3-5-20(6-4-19)11-12(23(24)25)22-7-8-26-14(22)18-11/h1-2,7-8,13H,3-6,9H2.
What are the key properties of 6-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole?
6-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole has a molecular weight of 383.38 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 133276329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).