N-decyl-4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-amine

C23H34F3N3S — CID 151050201

About N-decyl-4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-amine

N-decyl-4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-amine (PubChem CID 151050201) has the molecular formula C23H34F3N3S and a molecular weight of 441.61 g/mol. Its IUPAC name is N-decyl-4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-decyl-4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-amine
• PubChem CID: 151050201
• Molecular Formula: C23H34F3N3S
• Molecular Weight: 441.61 g/mol
• Exact Mass: 441.24
• IUPAC Name: N-decyl-4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-amine
• SMILES: CCCCCCCCCCNc1nc(C)c(-c2ccnc(C(C)(C)C(F)(F)F)c2)s1
• InChI: InChI=1S/C23H34F3N3S/c1-5-6-7-8-9-10-11-12-14-28-21-29-17(2)20(30-21)18-13-15-27-19(16-18)22(3,4)23(24,25)26/h13,15-16H,5-12,14H2,1-4H3,(H,28,29)
• InChIKey: MDYQQNFZVZSCMF-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 37.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.61
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-decyl-4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-amine?

The IUPAC name of N-decyl-4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-amine (CID 151050201) is N-decyl-4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-amine.

What is the SMILES notation for N-decyl-4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-amine?

The canonical SMILES for N-decyl-4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-amine is CCCCCCCCCCNc1nc(C)c(-c2ccnc(C(C)(C)C(F)(F)F)c2)s1.

What is the InChIKey of N-decyl-4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-amine?

The InChIKey is MDYQQNFZVZSCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F3N3S/c1-5-6-7-8-9-10-11-12-14-28-21-29-17(2)20(30-21)18-13-15-27-19(16-18)22(3,4)23(24,25)26/h13,15-16H,5-12,14H2,1-4H3,(H,28,29).

What are the key properties of N-decyl-4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-amine?

N-decyl-4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-amine has a molecular weight of 441.61 g/mol, XLogP of 7.91, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-decyl-4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 151050201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).