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

C13H19N5O2S — CID 80546147

IUPACN-[[1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-yl]methyl]ethanamine
SMILESCCNCC1CCN(c2nc3sccn3c2[N+](=O)[O-])CC1
InChIInChI=1S/C13H19N5O2S/c1-2-14-9-10-3-5-16(6-4-10)11-12(18(19)20)17-7-8-21-13(17)15-11/h7-8,10,14H,2-6,9H2,1H3
InChIKeyPRHMVTZPSRIJDF-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.13
Rot. Bonds5

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

N-[[1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-yl]methyl]ethanamine (PubChem CID 80546147) has the molecular formula C13H19N5O2S and a molecular weight of 309.39 g/mol. Its IUPAC name is N-[[1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-yl]methyl]ethanamine
PubChem CID80546147
Molecular FormulaC13H19N5O2S
Molecular Weight309.39 g/mol
Exact Mass309.13
IUPAC NameN-[[1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-yl]methyl]ethanamine
SMILESCCNCC1CCN(c2nc3sccn3c2[N+](=O)[O-])CC1
InChIInChI=1S/C13H19N5O2S/c1-2-14-9-10-3-5-16(6-4-10)11-12(18(19)20)17-7-8-21-13(17)15-11/h7-8,10,14H,2-6,9H2,1H3
InChIKeyPRHMVTZPSRIJDF-UHFFFAOYSA-N
XLogP2.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.13
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 N-[[1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-yl]methyl]ethanamine (CID 80546147) is N-[[1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-yl]methyl]ethanamine is CCNCC1CCN(c2nc3sccn3c2[N+](=O)[O-])CC1.
What is the InChIKey of N-[[1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-yl]methyl]ethanamine?
The InChIKey is PRHMVTZPSRIJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-2-14-9-10-3-5-16(6-4-10)11-12(18(19)20)17-7-8-21-13(17)15-11/h7-8,10,14H,2-6,9H2,1H3.
What are the key properties of N-[[1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-yl]methyl]ethanamine?
N-[[1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-yl]methyl]ethanamine has a molecular weight of 309.39 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-4-yl]methyl]ethanamine is sourced from PubChem (CID 80546147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).