N'-[[5-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-1,3,4-oxathiazinane-4-carboximidamide

C22H23FN4O2S — CID 70081884

IUPACN'-[[5-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-1,3,4-oxathiazinane-4-carboximidamide
SMILESN/C(=N\Cc1cc(CCc2ccc(-c3ccccc3)c(F)c2)on1)N1CCOCS1
InChIInChI=1S/C22H23FN4O2S/c23-21-12-16(7-9-20(21)17-4-2-1-3-5-17)6-8-19-13-18(26-29-19)14-25-22(24)27-10-11-28-15-30-27/h1-5,7,9,12-13H,6,8,10-11,14-15H2,(H2,24,25)
InChIKeyBPPVBNVADGLPOI-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.02
Rot. Bonds6

About N'-[[5-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-1,3,4-oxathiazinane-4-carboximidamide

N'-[[5-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-1,3,4-oxathiazinane-4-carboximidamide (PubChem CID 70081884) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is N'-[[5-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-1,3,4-oxathiazinane-4-carboximidamide.

Molecular Properties

Compound NameN'-[[5-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-1,3,4-oxathiazinane-4-carboximidamide
PubChem CID70081884
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC NameN'-[[5-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-1,3,4-oxathiazinane-4-carboximidamide
SMILESN/C(=N\Cc1cc(CCc2ccc(-c3ccccc3)c(F)c2)on1)N1CCOCS1
InChIInChI=1S/C22H23FN4O2S/c23-21-12-16(7-9-20(21)17-4-2-1-3-5-17)6-8-19-13-18(26-29-19)14-25-22(24)27-10-11-28-15-30-27/h1-5,7,9,12-13H,6,8,10-11,14-15H2,(H2,24,25)
InChIKeyBPPVBNVADGLPOI-UHFFFAOYSA-N
XLogP4.02
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[5-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-1,3,4-oxathiazinane-4-carboximidamide?
The IUPAC name of N'-[[5-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-1,3,4-oxathiazinane-4-carboximidamide (CID 70081884) is N'-[[5-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-1,3,4-oxathiazinane-4-carboximidamide.
What is the SMILES notation for N'-[[5-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-1,3,4-oxathiazinane-4-carboximidamide?
The canonical SMILES for N'-[[5-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-1,3,4-oxathiazinane-4-carboximidamide is N/C(=N\Cc1cc(CCc2ccc(-c3ccccc3)c(F)c2)on1)N1CCOCS1.
What is the InChIKey of N'-[[5-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-1,3,4-oxathiazinane-4-carboximidamide?
The InChIKey is BPPVBNVADGLPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c23-21-12-16(7-9-20(21)17-4-2-1-3-5-17)6-8-19-13-18(26-29-19)14-25-22(24)27-10-11-28-15-30-27/h1-5,7,9,12-13H,6,8,10-11,14-15H2,(H2,24,25).
What are the key properties of N'-[[5-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-1,3,4-oxathiazinane-4-carboximidamide?
N'-[[5-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-1,3,4-oxathiazinane-4-carboximidamide has a molecular weight of 426.52 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-1,3,4-oxathiazinane-4-carboximidamide is sourced from PubChem (CID 70081884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).