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

C22H23FN4O2S — CID 70082133

IUPACN'-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-oxo-1,4-thiazinane-4-carboximidamide
SMILESNC(=Nc1cc(CCc2ccc(-c3ccccc3)c(F)c2)no1)N1CCS(=O)CC1
InChIInChI=1S/C22H23FN4O2S/c23-20-14-16(7-9-19(20)17-4-2-1-3-5-17)6-8-18-15-21(29-26-18)25-22(24)27-10-12-30(28)13-11-27/h1-5,7,9,14-15H,6,8,10-13H2,(H2,24,25)
InChIKeySVMIRJDNIAMZQP-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.28
Rot. Bonds5

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

N'-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-oxo-1,4-thiazinane-4-carboximidamide (PubChem CID 70082133) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is N'-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-oxo-1,4-thiazinane-4-carboximidamide.

Molecular Properties

Compound NameN'-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-oxo-1,4-thiazinane-4-carboximidamide
PubChem CID70082133
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC NameN'-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-oxo-1,4-thiazinane-4-carboximidamide
SMILESNC(=Nc1cc(CCc2ccc(-c3ccccc3)c(F)c2)no1)N1CCS(=O)CC1
InChIInChI=1S/C22H23FN4O2S/c23-20-14-16(7-9-19(20)17-4-2-1-3-5-17)6-8-18-15-21(29-26-18)25-22(24)27-10-12-30(28)13-11-27/h1-5,7,9,14-15H,6,8,10-13H2,(H2,24,25)
InChIKeySVMIRJDNIAMZQP-UHFFFAOYSA-N
XLogP3.28
TPSA84.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.28
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-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-oxo-1,4-thiazinane-4-carboximidamide?
The IUPAC name of N'-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-oxo-1,4-thiazinane-4-carboximidamide (CID 70082133) is N'-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-oxo-1,4-thiazinane-4-carboximidamide.
What is the SMILES notation for N'-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-oxo-1,4-thiazinane-4-carboximidamide?
The canonical SMILES for N'-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-oxo-1,4-thiazinane-4-carboximidamide is NC(=Nc1cc(CCc2ccc(-c3ccccc3)c(F)c2)no1)N1CCS(=O)CC1.
What is the InChIKey of N'-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-oxo-1,4-thiazinane-4-carboximidamide?
The InChIKey is SVMIRJDNIAMZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c23-20-14-16(7-9-19(20)17-4-2-1-3-5-17)6-8-18-15-21(29-26-18)25-22(24)27-10-12-30(28)13-11-27/h1-5,7,9,14-15H,6,8,10-13H2,(H2,24,25).
What are the key properties of N'-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-oxo-1,4-thiazinane-4-carboximidamide?
N'-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-oxo-1,4-thiazinane-4-carboximidamide has a molecular weight of 426.52 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-1-oxo-1,4-thiazinane-4-carboximidamide is sourced from PubChem (CID 70082133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).