N-[4-[[4-cyano-3-(2-fluorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide

C23H23FN4OS — CID 66690181

IUPACN-[4-[[4-cyano-3-(2-fluorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide
SMILESC/N=C(/Nc1cc(C)c(Oc2snc(-c3ccccc3F)c2C#N)cc1C)C(C)C
InChIInChI=1S/C23H23FN4OS/c1-13(2)22(26-5)27-19-10-15(4)20(11-14(19)3)29-23-17(12-25)21(28-30-23)16-8-6-7-9-18(16)24/h6-11,13H,1-5H3,(H,26,27)
InChIKeyCJHCLYUCAIZUTK-UHFFFAOYSA-N
MW422.53 g/mol
LogP6.33
Rot. Bonds5

About N-[4-[[4-cyano-3-(2-fluorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide

N-[4-[[4-cyano-3-(2-fluorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide (PubChem CID 66690181) has the molecular formula C23H23FN4OS and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[4-[[4-cyano-3-(2-fluorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide.

Molecular Properties

Compound NameN-[4-[[4-cyano-3-(2-fluorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide
PubChem CID66690181
Molecular FormulaC23H23FN4OS
Molecular Weight422.53 g/mol
Exact Mass422.16
IUPAC NameN-[4-[[4-cyano-3-(2-fluorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide
SMILESC/N=C(/Nc1cc(C)c(Oc2snc(-c3ccccc3F)c2C#N)cc1C)C(C)C
InChIInChI=1S/C23H23FN4OS/c1-13(2)22(26-5)27-19-10-15(4)20(11-14(19)3)29-23-17(12-25)21(28-30-23)16-8-6-7-9-18(16)24/h6-11,13H,1-5H3,(H,26,27)
InChIKeyCJHCLYUCAIZUTK-UHFFFAOYSA-N
XLogP6.33
TPSA70.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 56.33
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-cyano-3-(2-fluorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide?
The IUPAC name of N-[4-[[4-cyano-3-(2-fluorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide (CID 66690181) is N-[4-[[4-cyano-3-(2-fluorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide.
What is the SMILES notation for N-[4-[[4-cyano-3-(2-fluorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide?
The canonical SMILES for N-[4-[[4-cyano-3-(2-fluorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide is C/N=C(/Nc1cc(C)c(Oc2snc(-c3ccccc3F)c2C#N)cc1C)C(C)C.
What is the InChIKey of N-[4-[[4-cyano-3-(2-fluorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide?
The InChIKey is CJHCLYUCAIZUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4OS/c1-13(2)22(26-5)27-19-10-15(4)20(11-14(19)3)29-23-17(12-25)21(28-30-23)16-8-6-7-9-18(16)24/h6-11,13H,1-5H3,(H,26,27).
What are the key properties of N-[4-[[4-cyano-3-(2-fluorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide?
N-[4-[[4-cyano-3-(2-fluorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide has a molecular weight of 422.53 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-cyano-3-(2-fluorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide is sourced from PubChem (CID 66690181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).