5-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-amine

C13H16F3N5O2S — CID 133486714

IUPAC5-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-amine
SMILESO=[N+]([O-])c1c(NCC2CCN(CC(F)(F)F)CC2)nc2sccn12
InChIInChI=1S/C13H16F3N5O2S/c14-13(15,16)8-19-3-1-9(2-4-19)7-17-10-11(21(22)23)20-5-6-24-12(20)18-10/h5-6,9,17H,1-4,7-8H2
InChIKeyGPQBLGYBUZKTSM-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.99
Rot. Bonds5

About 5-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-amine

5-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-amine (PubChem CID 133486714) has the molecular formula C13H16F3N5O2S and a molecular weight of 363.37 g/mol. Its IUPAC name is 5-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-amine.

Molecular Properties

Compound Name5-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-amine
PubChem CID133486714
Molecular FormulaC13H16F3N5O2S
Molecular Weight363.37 g/mol
Exact Mass363.10
IUPAC Name5-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-amine
SMILESO=[N+]([O-])c1c(NCC2CCN(CC(F)(F)F)CC2)nc2sccn12
InChIInChI=1S/C13H16F3N5O2S/c14-13(15,16)8-19-3-1-9(2-4-19)7-17-10-11(21(22)23)20-5-6-24-12(20)18-10/h5-6,9,17H,1-4,7-8H2
InChIKeyGPQBLGYBUZKTSM-UHFFFAOYSA-N
XLogP2.99
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-amine?
The IUPAC name of 5-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-amine (CID 133486714) is 5-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-amine.
What is the SMILES notation for 5-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-amine?
The canonical SMILES for 5-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-amine is O=[N+]([O-])c1c(NCC2CCN(CC(F)(F)F)CC2)nc2sccn12.
What is the InChIKey of 5-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-amine?
The InChIKey is GPQBLGYBUZKTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5O2S/c14-13(15,16)8-19-3-1-9(2-4-19)7-17-10-11(21(22)23)20-5-6-24-12(20)18-10/h5-6,9,17H,1-4,7-8H2.
What are the key properties of 5-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-amine?
5-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-amine has a molecular weight of 363.37 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-amine is sourced from PubChem (CID 133486714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).