N-(2-amino-5-thiophen-2-ylphenyl)-4-[[2-hydroxyethyl-[3-(trimethyl-λ4-sulfanyl)propanoyl]amino]methyl]benzamide

C26H33N3O3S2 — CID 143760412

About N-(2-amino-5-thiophen-2-ylphenyl)-4-[[2-hydroxyethyl-[3-(trimethyl-λ4-sulfanyl)propanoyl]amino]methyl]benzamide

N-(2-amino-5-thiophen-2-ylphenyl)-4-[[2-hydroxyethyl-[3-(trimethyl-λ4-sulfanyl)propanoyl]amino]methyl]benzamide (PubChem CID 143760412) has the molecular formula C26H33N3O3S2 and a molecular weight of 499.70 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-4-[[2-hydroxyethyl-[3-(trimethyl-λ4-sulfanyl)propanoyl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-amino-5-thiophen-2-ylphenyl)-4-[[2-hydroxyethyl-[3-(trimethyl-λ4-sulfanyl)propanoyl]amino]methyl]benzamide
• PubChem CID: 143760412
• Molecular Formula: C26H33N3O3S2
• Molecular Weight: 499.70 g/mol
• Exact Mass: 499.20
• IUPAC Name: N-(2-amino-5-thiophen-2-ylphenyl)-4-[[2-hydroxyethyl-[3-(trimethyl-λ4-sulfanyl)propanoyl]amino]methyl]benzamide
• SMILES: CS(C)(C)CCC(=O)N(CCO)Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
• InChI: InChI=1S/C26H33N3O3S2/c1-34(2,3)16-12-25(31)29(13-14-30)18-19-6-8-20(9-7-19)26(32)28-23-17-21(10-11-22(23)27)24-5-4-15-33-24/h4-11,15,17,30H,12-14,16,18,27H2,1-3H3,(H,28,32)
• InChIKey: KAZKWZHGCUKDRP-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 95.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.70
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[[2-hydroxyethyl-[3-(trimethyl-λ4-sulfanyl)propanoyl]amino]methyl]benzamide?

The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[[2-hydroxyethyl-[3-(trimethyl-λ4-sulfanyl)propanoyl]amino]methyl]benzamide (CID 143760412) is N-(2-amino-5-thiophen-2-ylphenyl)-4-[[2-hydroxyethyl-[3-(trimethyl-λ4-sulfanyl)propanoyl]amino]methyl]benzamide.

What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-4-[[2-hydroxyethyl-[3-(trimethyl-λ4-sulfanyl)propanoyl]amino]methyl]benzamide?

The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-4-[[2-hydroxyethyl-[3-(trimethyl-λ4-sulfanyl)propanoyl]amino]methyl]benzamide is CS(C)(C)CCC(=O)N(CCO)Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1.

What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-4-[[2-hydroxyethyl-[3-(trimethyl-λ4-sulfanyl)propanoyl]amino]methyl]benzamide?

The InChIKey is KAZKWZHGCUKDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3S2/c1-34(2,3)16-12-25(31)29(13-14-30)18-19-6-8-20(9-7-19)26(32)28-23-17-21(10-11-22(23)27)24-5-4-15-33-24/h4-11,15,17,30H,12-14,16,18,27H2,1-3H3,(H,28,32).

What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-4-[[2-hydroxyethyl-[3-(trimethyl-λ4-sulfanyl)propanoyl]amino]methyl]benzamide?

N-(2-amino-5-thiophen-2-ylphenyl)-4-[[2-hydroxyethyl-[3-(trimethyl-λ4-sulfanyl)propanoyl]amino]methyl]benzamide has a molecular weight of 499.70 g/mol, XLogP of 4.65, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-5-thiophen-2-ylphenyl)-4-[[2-hydroxyethyl-[3-(trimethyl-λ4-sulfanyl)propanoyl]amino]methyl]benzamide is sourced from PubChem (CID 143760412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).