ethyl 1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylate

C13H16N4O4S — CID 51245763

IUPACethyl 1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc3sccn3c2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16N4O4S/c1-2-21-12(18)9-3-5-15(6-4-9)10-11(17(19)20)16-7-8-22-13(16)14-10/h7-9H,2-6H2,1H3
InChIKeyNUSVKSWAVMXZBU-UHFFFAOYSA-N
MW324.36 g/mol
LogP2.08
Rot. Bonds4

About ethyl 1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylate

ethyl 1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylate (PubChem CID 51245763) has the molecular formula C13H16N4O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is ethyl 1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylate
PubChem CID51245763
Molecular FormulaC13H16N4O4S
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC Nameethyl 1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc3sccn3c2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16N4O4S/c1-2-21-12(18)9-3-5-15(6-4-9)10-11(17(19)20)16-7-8-22-13(16)14-10/h7-9H,2-6H2,1H3
InChIKeyNUSVKSWAVMXZBU-UHFFFAOYSA-N
XLogP2.08
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.08
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

1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxamide
CID 40724852
N-[[1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-yl]methyl]ethanamine
CID 80546147
[1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-yl]-phenylmethanone
CID 18142715
2-[1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)pyrrolidin-3-yl]ethanol
CID 115657955
4-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-ol
CID 80702476
cyclopropyl-[4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)-1,4-diazepan-1-yl]methanone
CID 133498971
(3R)-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-3-ol
CID 40725285
4-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylic acid
CID 63124084
1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)-N-pentan-2-ylpiperidine-3-carboxamide
CID 49431524
ethyl 1-(1-methyl-4-nitropyrazol-3-yl)piperidine-4-carboxylate
CID 103080492
6-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole
CID 133363083
ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 60631682

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylate (CID 51245763) is ethyl 1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc3sccn3c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylate?
The InChIKey is NUSVKSWAVMXZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4S/c1-2-21-12(18)9-3-5-15(6-4-9)10-11(17(19)20)16-7-8-22-13(16)14-10/h7-9H,2-6H2,1H3.
What are the key properties of ethyl 1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylate?
ethyl 1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylate has a molecular weight of 324.36 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylate is sourced from PubChem (CID 51245763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).