4-[(4-fluoro-3-methylphenyl)methyl]-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine

C22H24F2N2OS — CID 143328906

IUPAC4-[(4-fluoro-3-methylphenyl)methyl]-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine
SMILESCCCCCOc1ccc(Nc2nc(Cc3ccc(F)c(C)c3)cs2)cc1F
InChIInChI=1S/C22H24F2N2OS/c1-3-4-5-10-27-21-9-7-17(13-20(21)24)25-22-26-18(14-28-22)12-16-6-8-19(23)15(2)11-16/h6-9,11,13-14H,3-5,10,12H2,1-2H3,(H,25,26)
InChIKeyPXKWUIWRJSFIBC-UHFFFAOYSA-N
MW402.51 g/mol
LogP6.63
Rot. Bonds9

About 4-[(4-fluoro-3-methylphenyl)methyl]-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine

4-[(4-fluoro-3-methylphenyl)methyl]-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine (PubChem CID 143328906) has the molecular formula C22H24F2N2OS and a molecular weight of 402.51 g/mol. Its IUPAC name is 4-[(4-fluoro-3-methylphenyl)methyl]-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[(4-fluoro-3-methylphenyl)methyl]-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine
PubChem CID143328906
Molecular FormulaC22H24F2N2OS
Molecular Weight402.51 g/mol
Exact Mass402.16
IUPAC Name4-[(4-fluoro-3-methylphenyl)methyl]-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine
SMILESCCCCCOc1ccc(Nc2nc(Cc3ccc(F)c(C)c3)cs2)cc1F
InChIInChI=1S/C22H24F2N2OS/c1-3-4-5-10-27-21-9-7-17(13-20(21)24)25-22-26-18(14-28-22)12-16-6-8-19(23)15(2)11-16/h6-9,11,13-14H,3-5,10,12H2,1-2H3,(H,25,26)
InChIKeyPXKWUIWRJSFIBC-UHFFFAOYSA-N
XLogP6.63
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.51
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-3-methylphenyl)methyl]-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-[(4-fluoro-3-methylphenyl)methyl]-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine (CID 143328906) is 4-[(4-fluoro-3-methylphenyl)methyl]-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[(4-fluoro-3-methylphenyl)methyl]-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-[(4-fluoro-3-methylphenyl)methyl]-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine is CCCCCOc1ccc(Nc2nc(Cc3ccc(F)c(C)c3)cs2)cc1F.
What is the InChIKey of 4-[(4-fluoro-3-methylphenyl)methyl]-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine?
The InChIKey is PXKWUIWRJSFIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2OS/c1-3-4-5-10-27-21-9-7-17(13-20(21)24)25-22-26-18(14-28-22)12-16-6-8-19(23)15(2)11-16/h6-9,11,13-14H,3-5,10,12H2,1-2H3,(H,25,26).
What are the key properties of 4-[(4-fluoro-3-methylphenyl)methyl]-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine?
4-[(4-fluoro-3-methylphenyl)methyl]-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine has a molecular weight of 402.51 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-3-methylphenyl)methyl]-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 143328906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).