N-(3-methoxy-2-tetradecoxyphenyl)-3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide

C33H48N2O3S — CID 57190330

About N-(3-methoxy-2-tetradecoxyphenyl)-3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide

N-(3-methoxy-2-tetradecoxyphenyl)-3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide (PubChem CID 57190330) has the molecular formula C33H48N2O3S and a molecular weight of 552.83 g/mol. Its IUPAC name is N-(3-methoxy-2-tetradecoxyphenyl)-3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-(3-methoxy-2-tetradecoxyphenyl)-3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide
• PubChem CID: 57190330
• Molecular Formula: C33H48N2O3S
• Molecular Weight: 552.83 g/mol
• Exact Mass: 552.34
• IUPAC Name: N-(3-methoxy-2-tetradecoxyphenyl)-3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide
• SMILES: CCCCCCCCCCCCCCOc1c(NC(=O)c2cccc(CN3CSC=C3C)c2)cccc1OC
• InChI: InChI=1S/C33H48N2O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-22-38-32-30(20-17-21-31(32)37-3)34-33(36)29-19-16-18-28(23-29)24-35-26-39-25-27(35)2/h16-21,23,25H,4-15,22,24,26H2,1-3H3,(H,34,36)
• InChIKey: IZVKTGGGPMXDKX-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.83
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-2-tetradecoxyphenyl)-3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide?

The IUPAC name of N-(3-methoxy-2-tetradecoxyphenyl)-3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide (CID 57190330) is N-(3-methoxy-2-tetradecoxyphenyl)-3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide.

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

The canonical SMILES for N-(3-methoxy-2-tetradecoxyphenyl)-3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide is CCCCCCCCCCCCCCOc1c(NC(=O)c2cccc(CN3CSC=C3C)c2)cccc1OC.

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

The InChIKey is IZVKTGGGPMXDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N2O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-22-38-32-30(20-17-21-31(32)37-3)34-33(36)29-19-16-18-28(23-29)24-35-26-39-25-27(35)2/h16-21,23,25H,4-15,22,24,26H2,1-3H3,(H,34,36).

What are the key properties of N-(3-methoxy-2-tetradecoxyphenyl)-3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide?

N-(3-methoxy-2-tetradecoxyphenyl)-3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide has a molecular weight of 552.83 g/mol, XLogP of 9.40, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methoxy-2-tetradecoxyphenyl)-3-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide is sourced from PubChem (CID 57190330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).