2-(3-dodecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide

C31H45BrN2O2S — CID 173343493

About 2-(3-dodecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide

2-(3-dodecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide (PubChem CID 173343493) has the molecular formula C31H45BrN2O2S and a molecular weight of 589.68 g/mol. Its IUPAC name is 2-(3-dodecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide.

Molecular Properties

• Compound Name: 2-(3-dodecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
• PubChem CID: 173343493
• Molecular Formula: C31H45BrN2O2S
• Molecular Weight: 589.68 g/mol
• Exact Mass: 588.24
• IUPAC Name: 2-(3-dodecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
• SMILES: Br.CCCCCCCCCCCCOc1cccc(CC(=O)Nc2cccc(CN3C=C(C)SC3)c2)c1
• InChI: InChI=1S/C31H44N2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-19-35-30-18-14-15-27(21-30)22-31(34)32-29-17-13-16-28(20-29)24-33-23-26(2)36-25-33;/h13-18,20-21,23H,3-12,19,22,24-25H2,1-2H3,(H,32,34);1H
• InChIKey: FHZRTERLKFDBAM-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.68
LogP ≤ 5	9.11
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-dodecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide?

The IUPAC name of 2-(3-dodecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide (CID 173343493) is 2-(3-dodecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide.

What is the SMILES notation for 2-(3-dodecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide?

The canonical SMILES for 2-(3-dodecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide is Br.CCCCCCCCCCCCOc1cccc(CC(=O)Nc2cccc(CN3C=C(C)SC3)c2)c1.

What is the InChIKey of 2-(3-dodecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide?

The InChIKey is FHZRTERLKFDBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-19-35-30-18-14-15-27(21-30)22-31(34)32-29-17-13-16-28(20-29)24-33-23-26(2)36-25-33;/h13-18,20-21,23H,3-12,19,22,24-25H2,1-2H3,(H,32,34);1H.

What are the key properties of 2-(3-dodecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide?

2-(3-dodecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide has a molecular weight of 589.68 g/mol, XLogP of 9.11, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-dodecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide is sourced from PubChem (CID 173343493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).