N'-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]thiomorpholine-4-carboximidamide

C22H23FN4OS — CID 54404143

IUPACN'-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]thiomorpholine-4-carboximidamide
SMILESCC(c1ccc(-c2ccccc2F)cc1)c1cc(N=C(N)N2CCSCC2)on1
InChIInChI=1S/C22H23FN4OS/c1-15(16-6-8-17(9-7-16)18-4-2-3-5-19(18)23)20-14-21(28-26-20)25-22(24)27-10-12-29-13-11-27/h2-9,14-15H,10-13H2,1H3,(H2,24,25)
InChIKeyVPLWVNUZXUZERV-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.63
Rot. Bonds4

About N'-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]thiomorpholine-4-carboximidamide

N'-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]thiomorpholine-4-carboximidamide (PubChem CID 54404143) has the molecular formula C22H23FN4OS and a molecular weight of 410.52 g/mol. Its IUPAC name is N'-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]thiomorpholine-4-carboximidamide
PubChem CID54404143
Molecular FormulaC22H23FN4OS
Molecular Weight410.52 g/mol
Exact Mass410.16
IUPAC NameN'-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]thiomorpholine-4-carboximidamide
SMILESCC(c1ccc(-c2ccccc2F)cc1)c1cc(N=C(N)N2CCSCC2)on1
InChIInChI=1S/C22H23FN4OS/c1-15(16-6-8-17(9-7-16)18-4-2-3-5-19(18)23)20-14-21(28-26-20)25-22(24)27-10-12-29-13-11-27/h2-9,14-15H,10-13H2,1H3,(H2,24,25)
InChIKeyVPLWVNUZXUZERV-UHFFFAOYSA-N
XLogP4.63
TPSA67.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.63
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'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]thiomorpholine-4-carboximidamide (CID 54404143) is N'-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]thiomorpholine-4-carboximidamide is CC(c1ccc(-c2ccccc2F)cc1)c1cc(N=C(N)N2CCSCC2)on1.
What is the InChIKey of N'-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]thiomorpholine-4-carboximidamide?
The InChIKey is VPLWVNUZXUZERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4OS/c1-15(16-6-8-17(9-7-16)18-4-2-3-5-19(18)23)20-14-21(28-26-20)25-22(24)27-10-12-29-13-11-27/h2-9,14-15H,10-13H2,1H3,(H2,24,25).
What are the key properties of N'-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]thiomorpholine-4-carboximidamide?
N'-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]thiomorpholine-4-carboximidamide has a molecular weight of 410.52 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 54404143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).