2-(3-tert-butyl-4-decoxyphenyl)-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide

C33H49BrN2O2S — CID 173343512

About 2-(3-tert-butyl-4-decoxyphenyl)-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide

2-(3-tert-butyl-4-decoxyphenyl)-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide (PubChem CID 173343512) has the molecular formula C33H49BrN2O2S and a molecular weight of 617.74 g/mol. Its IUPAC name is 2-(3-tert-butyl-4-decoxyphenyl)-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide.

Molecular Properties

• Compound Name: 2-(3-tert-butyl-4-decoxyphenyl)-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
• PubChem CID: 173343512
• Molecular Formula: C33H49BrN2O2S
• Molecular Weight: 617.74 g/mol
• Exact Mass: 616.27
• IUPAC Name: 2-(3-tert-butyl-4-decoxyphenyl)-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
• SMILES: Br.CCCCCCCCCCOc1ccc(CC(=O)Nc2cccc(CN3CSC=C3C)c2)cc1C(C)(C)C
• InChI: InChI=1S/C33H48N2O2S.BrH/c1-6-7-8-9-10-11-12-13-19-37-31-18-17-27(21-30(31)33(3,4)5)22-32(36)34-29-16-14-15-28(20-29)23-35-25-38-24-26(35)2;/h14-18,20-21,24H,6-13,19,22-23,25H2,1-5H3,(H,34,36);1H
• InChIKey: VFEMRFLNTLGVNI-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.74
LogP ≤ 5	9.63
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 2-(3-tert-butyl-4-decoxyphenyl)-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide?

The IUPAC name of 2-(3-tert-butyl-4-decoxyphenyl)-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide (CID 173343512) is 2-(3-tert-butyl-4-decoxyphenyl)-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide.

What is the SMILES notation for 2-(3-tert-butyl-4-decoxyphenyl)-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide?

The canonical SMILES for 2-(3-tert-butyl-4-decoxyphenyl)-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide is Br.CCCCCCCCCCOc1ccc(CC(=O)Nc2cccc(CN3CSC=C3C)c2)cc1C(C)(C)C.

What is the InChIKey of 2-(3-tert-butyl-4-decoxyphenyl)-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide?

The InChIKey is VFEMRFLNTLGVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N2O2S.BrH/c1-6-7-8-9-10-11-12-13-19-37-31-18-17-27(21-30(31)33(3,4)5)22-32(36)34-29-16-14-15-28(20-29)23-35-25-38-24-26(35)2;/h14-18,20-21,24H,6-13,19,22-23,25H2,1-5H3,(H,34,36);1H.

What are the key properties of 2-(3-tert-butyl-4-decoxyphenyl)-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide?

2-(3-tert-butyl-4-decoxyphenyl)-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide has a molecular weight of 617.74 g/mol, XLogP of 9.63, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-tert-butyl-4-decoxyphenyl)-N-[3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide is sourced from PubChem (CID 173343512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).