N-(4-chloro-3-tetradecoxyphenyl)-4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide

C32H46BrClN2O2S — CID 173342990

About N-(4-chloro-3-tetradecoxyphenyl)-4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide

N-(4-chloro-3-tetradecoxyphenyl)-4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide (PubChem CID 173342990) has the molecular formula C32H46BrClN2O2S and a molecular weight of 638.16 g/mol. Its IUPAC name is N-(4-chloro-3-tetradecoxyphenyl)-4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide.

Molecular Properties

• Compound Name: N-(4-chloro-3-tetradecoxyphenyl)-4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide
• PubChem CID: 173342990
• Molecular Formula: C32H46BrClN2O2S
• Molecular Weight: 638.16 g/mol
• Exact Mass: 636.22
• IUPAC Name: N-(4-chloro-3-tetradecoxyphenyl)-4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide
• SMILES: Br.CCCCCCCCCCCCCCOc1cc(NC(=O)c2ccc(CN3C=C(C)SC3)cc2)ccc1Cl
• InChI: InChI=1S/C32H45ClN2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-37-31-22-29(19-20-30(31)33)34-32(36)28-17-15-27(16-18-28)24-35-23-26(2)38-25-35;/h15-20,22-23H,3-14,21,24-25H2,1-2H3,(H,34,36);1H
• InChIKey: VRCNBIZXONZACM-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-(4-chloro-3-tetradecoxyphenyl)-4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide?

The IUPAC name of N-(4-chloro-3-tetradecoxyphenyl)-4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide (CID 173342990) is N-(4-chloro-3-tetradecoxyphenyl)-4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide.

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

The canonical SMILES for N-(4-chloro-3-tetradecoxyphenyl)-4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide is Br.CCCCCCCCCCCCCCOc1cc(NC(=O)c2ccc(CN3C=C(C)SC3)cc2)ccc1Cl.

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

The InChIKey is VRCNBIZXONZACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45ClN2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-37-31-22-29(19-20-30(31)33)34-32(36)28-17-15-27(16-18-28)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-(4-chloro-3-tetradecoxyphenyl)-4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide?

N-(4-chloro-3-tetradecoxyphenyl)-4-[(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-(4-chloro-3-tetradecoxyphenyl)-4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide is sourced from PubChem (CID 173342990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).