4-tert-butyl-3-decoxy-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]benzamide

C32H46N2O2S — CID 56989967

About 4-tert-butyl-3-decoxy-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]benzamide

4-tert-butyl-3-decoxy-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]benzamide (PubChem CID 56989967) has the molecular formula C32H46N2O2S and a molecular weight of 522.80 g/mol. Its IUPAC name is 4-tert-butyl-3-decoxy-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-3-decoxy-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]benzamide
• PubChem CID: 56989967
• Molecular Formula: C32H46N2O2S
• Molecular Weight: 522.80 g/mol
• Exact Mass: 522.33
• IUPAC Name: 4-tert-butyl-3-decoxy-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]benzamide
• SMILES: CCCCCCCCCCOc1cc(C(=O)Nc2cccc(CN3C=C(C)SC3)c2)ccc1C(C)(C)C
• InChI: InChI=1S/C32H46N2O2S/c1-6-7-8-9-10-11-12-13-19-36-30-21-27(17-18-29(30)32(3,4)5)31(35)33-28-16-14-15-26(20-28)23-34-22-25(2)37-24-34/h14-18,20-22H,6-13,19,23-24H2,1-5H3,(H,33,35)
• InChIKey: CIXUCTDDEAGNQR-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.80
LogP ≤ 5	9.12
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 4-tert-butyl-3-decoxy-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]benzamide?

The IUPAC name of 4-tert-butyl-3-decoxy-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]benzamide (CID 56989967) is 4-tert-butyl-3-decoxy-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]benzamide.

What is the SMILES notation for 4-tert-butyl-3-decoxy-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]benzamide?

The canonical SMILES for 4-tert-butyl-3-decoxy-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]benzamide is CCCCCCCCCCOc1cc(C(=O)Nc2cccc(CN3C=C(C)SC3)c2)ccc1C(C)(C)C.

What is the InChIKey of 4-tert-butyl-3-decoxy-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]benzamide?

The InChIKey is CIXUCTDDEAGNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N2O2S/c1-6-7-8-9-10-11-12-13-19-36-30-21-27(17-18-29(30)32(3,4)5)31(35)33-28-16-14-15-26(20-28)23-34-22-25(2)37-24-34/h14-18,20-22H,6-13,19,23-24H2,1-5H3,(H,33,35).

What are the key properties of 4-tert-butyl-3-decoxy-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]benzamide?

4-tert-butyl-3-decoxy-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]benzamide has a molecular weight of 522.80 g/mol, XLogP of 9.12, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-3-decoxy-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 56989967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).