N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-(2-methoxypropan-2-yl)-1,3-thiazole-2-carboximidamide

C16H19BrFN3OS — CID 126757292

IUPACN'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-(2-methoxypropan-2-yl)-1,3-thiazole-2-carboximidamide
SMILESCOC(C)(C)N/C(=N\[C@H](C)c1ccc(F)cc1Br)c1nccs1
InChIInChI=1S/C16H19BrFN3OS/c1-10(12-6-5-11(18)9-13(12)17)20-14(15-19-7-8-23-15)21-16(2,3)22-4/h5-10H,1-4H3,(H,20,21)/t10-/m1/s1
InChIKeyRUESRAAMRVOTSM-SNVBAGLBSA-N
MW400.32 g/mol
LogP4.52
Rot. Bonds5

About N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-(2-methoxypropan-2-yl)-1,3-thiazole-2-carboximidamide

N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-(2-methoxypropan-2-yl)-1,3-thiazole-2-carboximidamide (PubChem CID 126757292) has the molecular formula C16H19BrFN3OS and a molecular weight of 400.32 g/mol. Its IUPAC name is N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-(2-methoxypropan-2-yl)-1,3-thiazole-2-carboximidamide.

Molecular Properties

Compound NameN'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-(2-methoxypropan-2-yl)-1,3-thiazole-2-carboximidamide
PubChem CID126757292
Molecular FormulaC16H19BrFN3OS
Molecular Weight400.32 g/mol
Exact Mass399.04
IUPAC NameN'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-(2-methoxypropan-2-yl)-1,3-thiazole-2-carboximidamide
SMILESCOC(C)(C)N/C(=N\[C@H](C)c1ccc(F)cc1Br)c1nccs1
InChIInChI=1S/C16H19BrFN3OS/c1-10(12-6-5-11(18)9-13(12)17)20-14(15-19-7-8-23-15)21-16(2,3)22-4/h5-10H,1-4H3,(H,20,21)/t10-/m1/s1
InChIKeyRUESRAAMRVOTSM-SNVBAGLBSA-N
XLogP4.52
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-(2-methoxypropan-2-yl)-1,3-thiazole-2-carboximidamide?
The IUPAC name of N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-(2-methoxypropan-2-yl)-1,3-thiazole-2-carboximidamide (CID 126757292) is N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-(2-methoxypropan-2-yl)-1,3-thiazole-2-carboximidamide.
What is the SMILES notation for N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-(2-methoxypropan-2-yl)-1,3-thiazole-2-carboximidamide?
The canonical SMILES for N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-(2-methoxypropan-2-yl)-1,3-thiazole-2-carboximidamide is COC(C)(C)N/C(=N\[C@H](C)c1ccc(F)cc1Br)c1nccs1.
What is the InChIKey of N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-(2-methoxypropan-2-yl)-1,3-thiazole-2-carboximidamide?
The InChIKey is RUESRAAMRVOTSM-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H19BrFN3OS/c1-10(12-6-5-11(18)9-13(12)17)20-14(15-19-7-8-23-15)21-16(2,3)22-4/h5-10H,1-4H3,(H,20,21)/t10-/m1/s1.
What are the key properties of N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-(2-methoxypropan-2-yl)-1,3-thiazole-2-carboximidamide?
N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-(2-methoxypropan-2-yl)-1,3-thiazole-2-carboximidamide has a molecular weight of 400.32 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-(2-methoxypropan-2-yl)-1,3-thiazole-2-carboximidamide is sourced from PubChem (CID 126757292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).