3-fluoro-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide

C32H46BrFN2O2S — CID 173342608

About 3-fluoro-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide

3-fluoro-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide (PubChem CID 173342608) has the molecular formula C32H46BrFN2O2S and a molecular weight of 621.70 g/mol. Its IUPAC name is 3-fluoro-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide.

Molecular Properties

• Compound Name: 3-fluoro-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide
• PubChem CID: 173342608
• Molecular Formula: C32H46BrFN2O2S
• Molecular Weight: 621.70 g/mol
• Exact Mass: 620.24
• IUPAC Name: 3-fluoro-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide
• SMILES: Br.CCCCCCCCCCCCCCOc1ccc(C(=O)Nc2cccc(CN3C=C(C)SC3)c2)cc1F
• InChI: InChI=1S/C32H45FN2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-20-37-31-19-18-28(22-30(31)33)32(36)34-29-17-15-16-27(21-29)24-35-23-26(2)38-25-35;/h15-19,21-23H,3-14,20,24-25H2,1-2H3,(H,34,36);1H
• InChIKey: UPQQHRGKOJSSHF-UHFFFAOYSA-N
• XLogP: 10.10
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.70
LogP ≤ 5	10.10
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 3-fluoro-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide?

The IUPAC name of 3-fluoro-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide (CID 173342608) is 3-fluoro-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide.

What is the SMILES notation for 3-fluoro-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide?

The canonical SMILES for 3-fluoro-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide is Br.CCCCCCCCCCCCCCOc1ccc(C(=O)Nc2cccc(CN3C=C(C)SC3)c2)cc1F.

What is the InChIKey of 3-fluoro-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide?

The InChIKey is UPQQHRGKOJSSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45FN2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-20-37-31-19-18-28(22-30(31)33)32(36)34-29-17-15-16-27(21-29)24-35-23-26(2)38-25-35;/h15-19,21-23H,3-14,20,24-25H2,1-2H3,(H,34,36);1H.

What are the key properties of 3-fluoro-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide?

3-fluoro-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide has a molecular weight of 621.70 g/mol, XLogP of 10.10, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide is sourced from PubChem (CID 173342608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).