N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine

C17H17FN4O3S — CID 60570114

IUPACN-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
SMILESO=[N+]([O-])c1c(NCC2(c3ccc(F)cc3)CCOCC2)nc2sccn12
InChIInChI=1S/C17H17FN4O3S/c18-13-3-1-12(2-4-13)17(5-8-25-9-6-17)11-19-14-15(22(23)24)21-7-10-26-16(21)20-14/h1-4,7,10,19H,5-6,8-9,11H2
InChIKeyXMBGFRNRZNHXBH-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.60
Rot. Bonds5

About N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine

N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine (PubChem CID 60570114) has the molecular formula C17H17FN4O3S and a molecular weight of 376.41 g/mol. Its IUPAC name is N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine.

Molecular Properties

Compound NameN-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
PubChem CID60570114
Molecular FormulaC17H17FN4O3S
Molecular Weight376.41 g/mol
Exact Mass376.10
IUPAC NameN-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
SMILESO=[N+]([O-])c1c(NCC2(c3ccc(F)cc3)CCOCC2)nc2sccn12
InChIInChI=1S/C17H17FN4O3S/c18-13-3-1-12(2-4-13)17(5-8-25-9-6-17)11-19-14-15(22(23)24)21-7-10-26-16(21)20-14/h1-4,7,10,19H,5-6,8-9,11H2
InChIKeyXMBGFRNRZNHXBH-UHFFFAOYSA-N
XLogP3.60
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.60
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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Related Compounds

N-[(2-ethylphenyl)methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 64694286
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 133278312
N-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 48736144
N-hex-5-ynyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 103757363
methyl 4-[[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]benzoate
CID 17424151
N-(4-methylsulfanylbutyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 113238843
2-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-1-phenylethanol
CID 43393095
N-(2-methyloxan-4-yl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 103889246
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-nitrobenzamide
CID 27450099
4-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)benzene-1,4-diamine
CID 43471134
N-tert-butyl-3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]propanamide
CID 115609150
5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazo[2,1-b][1,3]thiazol-6-amine
CID 25330104

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
The IUPAC name of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine (CID 60570114) is N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine.
What is the SMILES notation for N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
The canonical SMILES for N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine is O=[N+]([O-])c1c(NCC2(c3ccc(F)cc3)CCOCC2)nc2sccn12.
What is the InChIKey of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
The InChIKey is XMBGFRNRZNHXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O3S/c18-13-3-1-12(2-4-13)17(5-8-25-9-6-17)11-19-14-15(22(23)24)21-7-10-26-16(21)20-14/h1-4,7,10,19H,5-6,8-9,11H2.
What are the key properties of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine has a molecular weight of 376.41 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine is sourced from PubChem (CID 60570114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).