4-tert-butyl-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide

C27H31N5O2S — CID 11569411

About 4-tert-butyl-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide

4-tert-butyl-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 11569411) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide
• PubChem CID: 11569411
• Molecular Formula: C27H31N5O2S
• Molecular Weight: 489.65 g/mol
• Exact Mass: 489.22
• IUPAC Name: 4-tert-butyl-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide
• SMILES: CC(C)(C)c1ccc(C(=O)Nc2nc(COc3ccc(CCCCn4ccnn4)cc3)cs2)cc1
• InChI: InChI=1S/C27H31N5O2S/c1-27(2,3)22-11-9-21(10-12-22)25(33)30-26-29-23(19-35-26)18-34-24-13-7-20(8-14-24)6-4-5-16-32-17-15-28-31-32/h7-15,17,19H,4-6,16,18H2,1-3H3,(H,29,30,33)
• InChIKey: VJRFBZAHTJNZHH-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.65
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 4-tert-butyl-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide (CID 11569411) is 4-tert-butyl-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2nc(COc3ccc(CCCCn4ccnn4)cc3)cs2)cc1.

What is the InChIKey of 4-tert-butyl-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide?

The InChIKey is VJRFBZAHTJNZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-27(2,3)22-11-9-21(10-12-22)25(33)30-26-29-23(19-35-26)18-34-24-13-7-20(8-14-24)6-4-5-16-32-17-15-28-31-32/h7-15,17,19H,4-6,16,18H2,1-3H3,(H,29,30,33).

What are the key properties of 4-tert-butyl-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide?

4-tert-butyl-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 489.65 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 11569411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).