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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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).