N,2-diethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide

C20H28FIN4OS — CID 109485144

IUPACN,2-diethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1coc(-c2ccc(F)cc2)n1)N1CCSC(CC)C1.I
InChIInChI=1S/C20H27FN4OS.HI/c1-3-18-13-25(11-12-27-18)20(22-4-2)23-10-9-17-14-26-19(24-17)15-5-7-16(21)8-6-15;/h5-8,14,18H,3-4,9-13H2,1-2H3,(H,22,23);1H
InChIKeyWSGBXPNZSARJPG-UHFFFAOYSA-N
MW518.44 g/mol
LogP4.43
Rot. Bonds6

About N,2-diethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide

N,2-diethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109485144) has the molecular formula C20H28FIN4OS and a molecular weight of 518.44 g/mol. Its IUPAC name is N,2-diethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN,2-diethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109485144
Molecular FormulaC20H28FIN4OS
Molecular Weight518.44 g/mol
Exact Mass518.10
IUPAC NameN,2-diethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1coc(-c2ccc(F)cc2)n1)N1CCSC(CC)C1.I
InChIInChI=1S/C20H27FN4OS.HI/c1-3-18-13-25(11-12-27-18)20(22-4-2)23-10-9-17-14-26-19(24-17)15-5-7-16(21)8-6-15;/h5-8,14,18H,3-4,9-13H2,1-2H3,(H,22,23);1H
InChIKeyWSGBXPNZSARJPG-UHFFFAOYSA-N
XLogP4.43
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.44
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111154302
N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376859
N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111732923
N,2-diethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]thiomorpholine-4-carboximidamide
CID 109486174
N,2-diethyl-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)thiomorpholine-4-carboximidamide
CID 109485966
N-ethyl-4-methyl-N'-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111210716
N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111168361
N,2-diethyl-N'-propylthiomorpholine-4-carboximidamide
CID 109486532
N-ethyl-N'-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206161
ethyl 1-[N-ethyl-N'-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157227
N'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486966
N,2-diethyl-N'-(furan-2-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109486841

Frequently Asked Questions

What is the IUPAC name of N,2-diethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N,2-diethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109485144) is N,2-diethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N,2-diethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N,2-diethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide is CCN/C(=N\CCc1coc(-c2ccc(F)cc2)n1)N1CCSC(CC)C1.I.
What is the InChIKey of N,2-diethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is WSGBXPNZSARJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4OS.HI/c1-3-18-13-25(11-12-27-18)20(22-4-2)23-10-9-17-14-26-19(24-17)15-5-7-16(21)8-6-15;/h5-8,14,18H,3-4,9-13H2,1-2H3,(H,22,23);1H.
What are the key properties of N,2-diethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
N,2-diethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 518.44 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-diethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109485144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).