5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazo[2,1-b][1,3]thiazol-6-amine

C16H20N8O2S — CID 25330104

IUPAC5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazo[2,1-b][1,3]thiazol-6-amine
SMILESO=[N+]([O-])c1c(NCCCN2CCN(c3ncccn3)CC2)nc2sccn12
InChIInChI=1S/C16H20N8O2S/c25-24(26)14-13(20-16-23(14)11-12-27-16)17-5-2-6-21-7-9-22(10-8-21)15-18-3-1-4-19-15/h1,3-4,11-12,17H,2,5-10H2
InChIKeyDSZUXAINRKELIK-UHFFFAOYSA-N
MW388.46 g/mol
LogP1.72
Rot. Bonds7

About 5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazo[2,1-b][1,3]thiazol-6-amine

5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazo[2,1-b][1,3]thiazol-6-amine (PubChem CID 25330104) has the molecular formula C16H20N8O2S and a molecular weight of 388.46 g/mol. Its IUPAC name is 5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazo[2,1-b][1,3]thiazol-6-amine.

Molecular Properties

Compound Name5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazo[2,1-b][1,3]thiazol-6-amine
PubChem CID25330104
Molecular FormulaC16H20N8O2S
Molecular Weight388.46 g/mol
Exact Mass388.14
IUPAC Name5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazo[2,1-b][1,3]thiazol-6-amine
SMILESO=[N+]([O-])c1c(NCCCN2CCN(c3ncccn3)CC2)nc2sccn12
InChIInChI=1S/C16H20N8O2S/c25-24(26)14-13(20-16-23(14)11-12-27-16)17-5-2-6-21-7-9-22(10-8-21)15-18-3-1-4-19-15/h1,3-4,11-12,17H,2,5-10H2
InChIKeyDSZUXAINRKELIK-UHFFFAOYSA-N
XLogP1.72
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-methylpiperazin-1-yl)ethyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 60701927
5-nitro-N-(2-piperazin-1-ylethyl)imidazo[2,1-b][1,3]thiazol-6-amine
CID 43600445
N-hex-5-ynyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 103757363
N-(3-methylsulfonylpropyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 47292439
3-nitro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyrido[1,2-a]pyrimidin-4-one
CID 42947555
N-(3-methylsulfanylpropyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 63965950
5-nitro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]imidazo[2,1-b][1,3]thiazol-6-amine
CID 64532035
N-(4-methylsulfanylbutyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 113238843
2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline
CID 134003510
N-(cyclobutylmethyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 43427706
5-nitro-N-(thiophen-2-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-amine
CID 40725451
2-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-N-pyridin-2-ylacetamide
CID 133367582

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazo[2,1-b][1,3]thiazol-6-amine?
The IUPAC name of 5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazo[2,1-b][1,3]thiazol-6-amine (CID 25330104) is 5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazo[2,1-b][1,3]thiazol-6-amine.
What is the SMILES notation for 5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazo[2,1-b][1,3]thiazol-6-amine?
The canonical SMILES for 5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazo[2,1-b][1,3]thiazol-6-amine is O=[N+]([O-])c1c(NCCCN2CCN(c3ncccn3)CC2)nc2sccn12.
What is the InChIKey of 5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazo[2,1-b][1,3]thiazol-6-amine?
The InChIKey is DSZUXAINRKELIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N8O2S/c25-24(26)14-13(20-16-23(14)11-12-27-16)17-5-2-6-21-7-9-22(10-8-21)15-18-3-1-4-19-15/h1,3-4,11-12,17H,2,5-10H2.
What are the key properties of 5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazo[2,1-b][1,3]thiazol-6-amine?
5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazo[2,1-b][1,3]thiazol-6-amine has a molecular weight of 388.46 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazo[2,1-b][1,3]thiazol-6-amine is sourced from PubChem (CID 25330104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).