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

C21H27FN4OS — CID 66690224

IUPACN-[4-[[4-cyano-3-(1-fluoro-2-methylpropan-2-yl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide
SMILESC/N=C(/Nc1cc(C)c(Oc2snc(C(C)(C)CF)c2C#N)cc1C)C(C)C
InChIInChI=1S/C21H27FN4OS/c1-12(2)19(24-7)25-16-8-14(4)17(9-13(16)3)27-20-15(10-23)18(26-28-20)21(5,6)11-22/h8-9,12H,11H2,1-7H3,(H,24,25)
InChIKeyXMNGZNSELGVSDG-UHFFFAOYSA-N
MW402.54 g/mol
LogP5.77
Rot. Bonds6

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

N-[4-[[4-cyano-3-(1-fluoro-2-methylpropan-2-yl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide (PubChem CID 66690224) has the molecular formula C21H27FN4OS and a molecular weight of 402.54 g/mol. Its IUPAC name is N-[4-[[4-cyano-3-(1-fluoro-2-methylpropan-2-yl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide.

Molecular Properties

Compound NameN-[4-[[4-cyano-3-(1-fluoro-2-methylpropan-2-yl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide
PubChem CID66690224
Molecular FormulaC21H27FN4OS
Molecular Weight402.54 g/mol
Exact Mass402.19
IUPAC NameN-[4-[[4-cyano-3-(1-fluoro-2-methylpropan-2-yl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide
SMILESC/N=C(/Nc1cc(C)c(Oc2snc(C(C)(C)CF)c2C#N)cc1C)C(C)C
InChIInChI=1S/C21H27FN4OS/c1-12(2)19(24-7)25-16-8-14(4)17(9-13(16)3)27-20-15(10-23)18(26-28-20)21(5,6)11-22/h8-9,12H,11H2,1-7H3,(H,24,25)
InChIKeyXMNGZNSELGVSDG-UHFFFAOYSA-N
XLogP5.77
TPSA70.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 55.77
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-(1-fluoro-2-methylpropan-2-yl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide?
The IUPAC name of N-[4-[[4-cyano-3-(1-fluoro-2-methylpropan-2-yl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide (CID 66690224) is N-[4-[[4-cyano-3-(1-fluoro-2-methylpropan-2-yl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide.
What is the SMILES notation for N-[4-[[4-cyano-3-(1-fluoro-2-methylpropan-2-yl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide?
The canonical SMILES for N-[4-[[4-cyano-3-(1-fluoro-2-methylpropan-2-yl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide is C/N=C(/Nc1cc(C)c(Oc2snc(C(C)(C)CF)c2C#N)cc1C)C(C)C.
What is the InChIKey of N-[4-[[4-cyano-3-(1-fluoro-2-methylpropan-2-yl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide?
The InChIKey is XMNGZNSELGVSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4OS/c1-12(2)19(24-7)25-16-8-14(4)17(9-13(16)3)27-20-15(10-23)18(26-28-20)21(5,6)11-22/h8-9,12H,11H2,1-7H3,(H,24,25).
What are the key properties of N-[4-[[4-cyano-3-(1-fluoro-2-methylpropan-2-yl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide?
N-[4-[[4-cyano-3-(1-fluoro-2-methylpropan-2-yl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide has a molecular weight of 402.54 g/mol, XLogP of 5.77, 6 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-(1-fluoro-2-methylpropan-2-yl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N',2-dimethylpropanimidamide is sourced from PubChem (CID 66690224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).