N-(3-chloro-2-tetradecoxyphenyl)-3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide

C32H46BrClN2O2S — CID 173342580

About N-(3-chloro-2-tetradecoxyphenyl)-3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide

N-(3-chloro-2-tetradecoxyphenyl)-3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide (PubChem CID 173342580) has the molecular formula C32H46BrClN2O2S and a molecular weight of 638.16 g/mol. Its IUPAC name is N-(3-chloro-2-tetradecoxyphenyl)-3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide.

Molecular Properties

• Compound Name: N-(3-chloro-2-tetradecoxyphenyl)-3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide
• PubChem CID: 173342580
• Molecular Formula: C32H46BrClN2O2S
• Molecular Weight: 638.16 g/mol
• Exact Mass: 636.22
• IUPAC Name: N-(3-chloro-2-tetradecoxyphenyl)-3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide
• SMILES: Br.CCCCCCCCCCCCCCOc1c(Cl)cccc1NC(=O)c1cccc(CN2C=C(C)SC2)c1
• InChI: InChI=1S/C32H45ClN2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-37-31-29(33)19-16-20-30(31)34-32(36)28-18-15-17-27(22-28)24-35-23-26(2)38-25-35;/h15-20,22-23H,3-14,21,24-25H2,1-2H3,(H,34,36);1H
• InChIKey: UNJVVVSMTWSWKB-UHFFFAOYSA-N
• XLogP: 10.62
• 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	638.16
LogP ≤ 5	10.62
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 N-(3-chloro-2-tetradecoxyphenyl)-3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide?

The IUPAC name of N-(3-chloro-2-tetradecoxyphenyl)-3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide (CID 173342580) is N-(3-chloro-2-tetradecoxyphenyl)-3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide.

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

The canonical SMILES for N-(3-chloro-2-tetradecoxyphenyl)-3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide is Br.CCCCCCCCCCCCCCOc1c(Cl)cccc1NC(=O)c1cccc(CN2C=C(C)SC2)c1.

What is the InChIKey of N-(3-chloro-2-tetradecoxyphenyl)-3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide?

The InChIKey is UNJVVVSMTWSWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45ClN2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-37-31-29(33)19-16-20-30(31)34-32(36)28-18-15-17-27(22-28)24-35-23-26(2)38-25-35;/h15-20,22-23H,3-14,21,24-25H2,1-2H3,(H,34,36);1H.

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

N-(3-chloro-2-tetradecoxyphenyl)-3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide has a molecular weight of 638.16 g/mol, XLogP of 10.62, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-tetradecoxyphenyl)-3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide is sourced from PubChem (CID 173342580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).