[1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-yl]-phenylmethanone

C17H16N4O3S — CID 18142715

IUPAC[1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)C1CCN(c2nc3sccn3c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H16N4O3S/c22-14(12-4-2-1-3-5-12)13-6-8-19(9-7-13)15-16(21(23)24)20-10-11-25-17(20)18-15/h1-5,10-11,13H,6-9H2
InChIKeyYLXRNRWOVKWYIK-UHFFFAOYSA-N
MW356.41 g/mol
LogP3.40
Rot. Bonds4

About [1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-yl]-phenylmethanone

[1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-yl]-phenylmethanone (PubChem CID 18142715) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is [1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-yl]-phenylmethanone
PubChem CID18142715
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name[1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)C1CCN(c2nc3sccn3c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H16N4O3S/c22-14(12-4-2-1-3-5-12)13-6-8-19(9-7-13)15-16(21(23)24)20-10-11-25-17(20)18-15/h1-5,10-11,13H,6-9H2
InChIKeyYLXRNRWOVKWYIK-UHFFFAOYSA-N
XLogP3.40
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.40
H-Bond Donors ≤ 50
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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Related Compounds

1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxamide
CID 40724852
ethyl 1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylate
CID 51245763
cyclohexyl-[4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperazin-1-yl]methanone
CID 99251972
cyclopropyl-[4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)-1,4-diazepan-1-yl]methanone
CID 133498971
N-[[1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-yl]methyl]ethanamine
CID 80546147
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
2-[4-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperazin-1-yl]-N-phenylacetamide
CID 31257866
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
4-fluoro-N-[1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-yl]benzenesulfonamide
CID 55626403
8-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 63770462

Frequently Asked Questions

What is the IUPAC name of [1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-yl]-phenylmethanone?
The IUPAC name of [1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-yl]-phenylmethanone (CID 18142715) is [1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-yl]-phenylmethanone.
What is the SMILES notation for [1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-yl]-phenylmethanone?
The canonical SMILES for [1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-yl]-phenylmethanone is O=C(c1ccccc1)C1CCN(c2nc3sccn3c2[N+](=O)[O-])CC1.
What is the InChIKey of [1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-yl]-phenylmethanone?
The InChIKey is YLXRNRWOVKWYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c22-14(12-4-2-1-3-5-12)13-6-8-19(9-7-13)15-16(21(23)24)20-10-11-25-17(20)18-15/h1-5,10-11,13H,6-9H2.
What are the key properties of [1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-yl]-phenylmethanone?
[1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-yl]-phenylmethanone has a molecular weight of 356.41 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-yl]-phenylmethanone is sourced from PubChem (CID 18142715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).