5-[[benzyl(methyl)amino]methyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,3-thiazol-2-amine

C27H30N4OS — CID 59128782

About 5-[[benzyl(methyl)amino]methyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,3-thiazol-2-amine

5-[[benzyl(methyl)amino]methyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,3-thiazol-2-amine (PubChem CID 59128782) has the molecular formula C27H30N4OS and a molecular weight of 458.63 g/mol. Its IUPAC name is 5-[[benzyl(methyl)amino]methyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 5-[[benzyl(methyl)amino]methyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,3-thiazol-2-amine
• PubChem CID: 59128782
• Molecular Formula: C27H30N4OS
• Molecular Weight: 458.63 g/mol
• Exact Mass: 458.21
• IUPAC Name: 5-[[benzyl(methyl)amino]methyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,3-thiazol-2-amine
• SMILES: CN(Cc1ccccc1)Cc1cnc(Nc2cccnc2Oc2ccccc2C(C)(C)C)s1
• InChI: InChI=1S/C27H30N4OS/c1-27(2,3)22-13-8-9-15-24(22)32-25-23(14-10-16-28-25)30-26-29-17-21(33-26)19-31(4)18-20-11-6-5-7-12-20/h5-17H,18-19H2,1-4H3,(H,29,30)
• InChIKey: CJWXXGHFTCZXHI-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 50.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.63
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[benzyl(methyl)amino]methyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,3-thiazol-2-amine?

The IUPAC name of 5-[[benzyl(methyl)amino]methyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,3-thiazol-2-amine (CID 59128782) is 5-[[benzyl(methyl)amino]methyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,3-thiazol-2-amine.

What is the SMILES notation for 5-[[benzyl(methyl)amino]methyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,3-thiazol-2-amine?

The canonical SMILES for 5-[[benzyl(methyl)amino]methyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,3-thiazol-2-amine is CN(Cc1ccccc1)Cc1cnc(Nc2cccnc2Oc2ccccc2C(C)(C)C)s1.

What is the InChIKey of 5-[[benzyl(methyl)amino]methyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,3-thiazol-2-amine?

The InChIKey is CJWXXGHFTCZXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4OS/c1-27(2,3)22-13-8-9-15-24(22)32-25-23(14-10-16-28-25)30-26-29-17-21(33-26)19-31(4)18-20-11-6-5-7-12-20/h5-17H,18-19H2,1-4H3,(H,29,30).

What are the key properties of 5-[[benzyl(methyl)amino]methyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,3-thiazol-2-amine?

5-[[benzyl(methyl)amino]methyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,3-thiazol-2-amine has a molecular weight of 458.63 g/mol, XLogP of 7.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[benzyl(methyl)amino]methyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 59128782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).