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

C15H17BrFN3OS — CID 126757163

IUPACN'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-(1-methoxyethyl)-1,3-thiazole-2-carboximidamide
SMILESCOC(C)N/C(=N\[C@H](C)c1ccc(F)cc1Br)c1nccs1
InChIInChI=1S/C15H17BrFN3OS/c1-9(12-5-4-11(17)8-13(12)16)19-14(20-10(2)21-3)15-18-6-7-22-15/h4-10H,1-3H3,(H,19,20)/t9-,10?/m1/s1
InChIKeyRPRAGMZBWXTSKZ-YHMJZVADSA-N
MW386.29 g/mol
LogP4.13
Rot. Bonds5

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

N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-(1-methoxyethyl)-1,3-thiazole-2-carboximidamide (PubChem CID 126757163) has the molecular formula C15H17BrFN3OS and a molecular weight of 386.29 g/mol. Its IUPAC name is N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-(1-methoxyethyl)-1,3-thiazole-2-carboximidamide.

Molecular Properties

Compound NameN'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-(1-methoxyethyl)-1,3-thiazole-2-carboximidamide
PubChem CID126757163
Molecular FormulaC15H17BrFN3OS
Molecular Weight386.29 g/mol
Exact Mass385.03
IUPAC NameN'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-(1-methoxyethyl)-1,3-thiazole-2-carboximidamide
SMILESCOC(C)N/C(=N\[C@H](C)c1ccc(F)cc1Br)c1nccs1
InChIInChI=1S/C15H17BrFN3OS/c1-9(12-5-4-11(17)8-13(12)16)19-14(20-10(2)21-3)15-18-6-7-22-15/h4-10H,1-3H3,(H,19,20)/t9-,10?/m1/s1
InChIKeyRPRAGMZBWXTSKZ-YHMJZVADSA-N
XLogP4.13
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 54.13
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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Related Compounds

4-[[4-(2-Bromo-4-fluorophenyl)-5-iodo-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine
CID 137642120
2-[4-(2-Bromo-4-fluorophenyl)-5-iodo-6-methyl-1,4-dihydropyrimidin-2-yl]-1,3-thiazole
CID 137659639
2-(2-bromophenyl)-N-(1,3-thiazol-2-ylmethyl)propan-2-amine
CID 121588895
2-[4-(2-Bromo-4-fluorophenyl)-1,4-dihydropyrimidin-2-yl]-1,3-thiazole
CID 123701121
methyl 4-bromo-3-[[N-[(2-bromo-4-fluorophenyl)methyl]-C-(1,3-thiazol-2-yl)carbonimidoyl]amino]but-2-enoate
CID 123803366
2-[6-(2-Bromo-4-fluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]-1,3-thiazole
CID 123819344
N'-[1-(2-bromo-4-fluorophenyl)propyl]-N,N-dimethyl-1,3-thiazole-2-carboximidamide
CID 126756638
2-[(4R)-4-(2-bromo-4-fluorophenyl)-1-methyl-5,6-dihydro-4H-pyrimidin-2-yl]-1,3-thiazole
CID 126756639
N'-[(1R)-1-(2-bromo-4-fluorophenyl)propyl]-N,N-dimethyl-1,3-thiazole-2-carboximidamide
CID 126756642
N'-[1-(2-bromo-4-fluorophenyl)ethyl]-1,3-thiazole-2-carboximidamide
CID 126756717
(3R)-3-(2-bromo-4-fluorophenyl)-6-(methylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde
CID 126757055
N'-[1-(2-bromo-4-fluorophenyl)ethyl]-N-ethyl-N-methyl-1,3-thiazole-2-carboximidamide
CID 126757090

Frequently Asked Questions

What is the IUPAC name of N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-(1-methoxyethyl)-1,3-thiazole-2-carboximidamide?
The IUPAC name of N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-(1-methoxyethyl)-1,3-thiazole-2-carboximidamide (CID 126757163) is N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-(1-methoxyethyl)-1,3-thiazole-2-carboximidamide.
What is the SMILES notation for N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-(1-methoxyethyl)-1,3-thiazole-2-carboximidamide?
The canonical SMILES for N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-(1-methoxyethyl)-1,3-thiazole-2-carboximidamide is COC(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-(1-methoxyethyl)-1,3-thiazole-2-carboximidamide?
The InChIKey is RPRAGMZBWXTSKZ-YHMJZVADSA-N. The full InChI is InChI=1S/C15H17BrFN3OS/c1-9(12-5-4-11(17)8-13(12)16)19-14(20-10(2)21-3)15-18-6-7-22-15/h4-10H,1-3H3,(H,19,20)/t9-,10?/m1/s1.
What are the key properties of N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-(1-methoxyethyl)-1,3-thiazole-2-carboximidamide?
N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-(1-methoxyethyl)-1,3-thiazole-2-carboximidamide has a molecular weight of 386.29 g/mol, XLogP of 4.13, 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-(1-methoxyethyl)-1,3-thiazole-2-carboximidamide is sourced from PubChem (CID 126757163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).