N-[2-(2-tert-butylphenoxy)thiophen-3-yl]-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-amine

C19H17F5N2OS2 — CID 59128780

About N-[2-(2-tert-butylphenoxy)thiophen-3-yl]-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-amine

N-[2-(2-tert-butylphenoxy)thiophen-3-yl]-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-amine (PubChem CID 59128780) has the molecular formula C19H17F5N2OS2 and a molecular weight of 448.48 g/mol. Its IUPAC name is N-[2-(2-tert-butylphenoxy)thiophen-3-yl]-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[2-(2-tert-butylphenoxy)thiophen-3-yl]-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-amine
• PubChem CID: 59128780
• Molecular Formula: C19H17F5N2OS2
• Molecular Weight: 448.48 g/mol
• Exact Mass: 448.07
• IUPAC Name: N-[2-(2-tert-butylphenoxy)thiophen-3-yl]-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-amine
• SMILES: CC(C)(C)c1ccccc1Oc1sccc1Nc1nc(C(F)(F)C(F)(F)F)cs1
• InChI: InChI=1S/C19H17F5N2OS2/c1-17(2,3)11-6-4-5-7-13(11)27-15-12(8-9-28-15)25-16-26-14(10-29-16)18(20,21)19(22,23)24/h4-10H,1-3H3,(H,25,26)
• InChIKey: GLUIYPAHTFFULS-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 34.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.48
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-tert-butylphenoxy)thiophen-3-yl]-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-amine?

The IUPAC name of N-[2-(2-tert-butylphenoxy)thiophen-3-yl]-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-amine (CID 59128780) is N-[2-(2-tert-butylphenoxy)thiophen-3-yl]-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-amine.

What is the SMILES notation for N-[2-(2-tert-butylphenoxy)thiophen-3-yl]-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-amine?

The canonical SMILES for N-[2-(2-tert-butylphenoxy)thiophen-3-yl]-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-amine is CC(C)(C)c1ccccc1Oc1sccc1Nc1nc(C(F)(F)C(F)(F)F)cs1.

What is the InChIKey of N-[2-(2-tert-butylphenoxy)thiophen-3-yl]-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-amine?

The InChIKey is GLUIYPAHTFFULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F5N2OS2/c1-17(2,3)11-6-4-5-7-13(11)27-15-12(8-9-28-15)25-16-26-14(10-29-16)18(20,21)19(22,23)24/h4-10H,1-3H3,(H,25,26).

What are the key properties of N-[2-(2-tert-butylphenoxy)thiophen-3-yl]-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-amine?

N-[2-(2-tert-butylphenoxy)thiophen-3-yl]-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-amine has a molecular weight of 448.48 g/mol, XLogP of 7.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-tert-butylphenoxy)thiophen-3-yl]-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 59128780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).