2,2,2-trifluoro-1-[4-[[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]piperidin-1-yl]ethanone

C13H14F3N5O3S — CID 133346980

IUPAC2,2,2-trifluoro-1-[4-[[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]piperidin-1-yl]ethanone
SMILESO=C(N1CCC(CNc2nc3sccn3c2[N+](=O)[O-])CC1)C(F)(F)F
InChIInChI=1S/C13H14F3N5O3S/c14-13(15,16)11(22)19-3-1-8(2-4-19)7-17-9-10(21(23)24)20-5-6-25-12(20)18-9/h5-6,8,17H,1-4,7H2
InChIKeyUMQQCQZAHUQQHH-UHFFFAOYSA-N
MW377.35 g/mol
LogP2.52
Rot. Bonds4

About 2,2,2-trifluoro-1-[4-[[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]piperidin-1-yl]ethanone

2,2,2-trifluoro-1-[4-[[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]piperidin-1-yl]ethanone (PubChem CID 133346980) has the molecular formula C13H14F3N5O3S and a molecular weight of 377.35 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]piperidin-1-yl]ethanone
PubChem CID133346980
Molecular FormulaC13H14F3N5O3S
Molecular Weight377.35 g/mol
Exact Mass377.08
IUPAC Name2,2,2-trifluoro-1-[4-[[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]piperidin-1-yl]ethanone
SMILESO=C(N1CCC(CNc2nc3sccn3c2[N+](=O)[O-])CC1)C(F)(F)F
InChIInChI=1S/C13H14F3N5O3S/c14-13(15,16)11(22)19-3-1-8(2-4-19)7-17-9-10(21(23)24)20-5-6-25-12(20)18-9/h5-6,8,17H,1-4,7H2
InChIKeyUMQQCQZAHUQQHH-UHFFFAOYSA-N
XLogP2.52
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 52.52
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'}

Analyze 2,2,2-trifluoro-1-[4-[[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-[[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]piperidin-1-yl]ethanone (CID 133346980) is 2,2,2-trifluoro-1-[4-[[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]piperidin-1-yl]ethanone is O=C(N1CCC(CNc2nc3sccn3c2[N+](=O)[O-])CC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]piperidin-1-yl]ethanone?
The InChIKey is UMQQCQZAHUQQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O3S/c14-13(15,16)11(22)19-3-1-8(2-4-19)7-17-9-10(21(23)24)20-5-6-25-12(20)18-9/h5-6,8,17H,1-4,7H2.
What are the key properties of 2,2,2-trifluoro-1-[4-[[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]piperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[4-[[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]piperidin-1-yl]ethanone has a molecular weight of 377.35 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 133346980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).