N-(2-fluoro-4,5-dimethylphenyl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine

C21H18F2N4S — CID 166632042

IUPACN-(2-fluoro-4,5-dimethylphenyl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
SMILESCc1cn(-c2ccc(-c3csc(Nc4cc(C)c(C)cc4F)n3)cc2F)cn1
InChIInChI=1S/C21H18F2N4S/c1-12-6-16(22)18(7-13(12)2)25-21-26-19(10-28-21)15-4-5-20(17(23)8-15)27-9-14(3)24-11-27/h4-11H,1-3H3,(H,25,26)
InChIKeyNVAFSPVHOVQGBT-UHFFFAOYSA-N
MW396.47 g/mol
LogP5.94
Rot. Bonds4

About N-(2-fluoro-4,5-dimethylphenyl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine

N-(2-fluoro-4,5-dimethylphenyl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine (PubChem CID 166632042) has the molecular formula C21H18F2N4S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-(2-fluoro-4,5-dimethylphenyl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(2-fluoro-4,5-dimethylphenyl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
PubChem CID166632042
Molecular FormulaC21H18F2N4S
Molecular Weight396.47 g/mol
Exact Mass396.12
IUPAC NameN-(2-fluoro-4,5-dimethylphenyl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
SMILESCc1cn(-c2ccc(-c3csc(Nc4cc(C)c(C)cc4F)n3)cc2F)cn1
InChIInChI=1S/C21H18F2N4S/c1-12-6-16(22)18(7-13(12)2)25-21-26-19(10-28-21)15-4-5-20(17(23)8-15)27-9-14(3)24-11-27/h4-11H,1-3H3,(H,25,26)
InChIKeyNVAFSPVHOVQGBT-UHFFFAOYSA-N
XLogP5.94
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.47
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4,5-dimethylphenyl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine?
The IUPAC name of N-(2-fluoro-4,5-dimethylphenyl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine (CID 166632042) is N-(2-fluoro-4,5-dimethylphenyl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-(2-fluoro-4,5-dimethylphenyl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-(2-fluoro-4,5-dimethylphenyl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine is Cc1cn(-c2ccc(-c3csc(Nc4cc(C)c(C)cc4F)n3)cc2F)cn1.
What is the InChIKey of N-(2-fluoro-4,5-dimethylphenyl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine?
The InChIKey is NVAFSPVHOVQGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4S/c1-12-6-16(22)18(7-13(12)2)25-21-26-19(10-28-21)15-4-5-20(17(23)8-15)27-9-14(3)24-11-27/h4-11H,1-3H3,(H,25,26).
What are the key properties of N-(2-fluoro-4,5-dimethylphenyl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine?
N-(2-fluoro-4,5-dimethylphenyl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine has a molecular weight of 396.47 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4,5-dimethylphenyl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 166632042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).