N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzamide

C24H27N3OS — CID 69101017

About N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzamide

N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzamide (PubChem CID 69101017) has the molecular formula C24H27N3OS and a molecular weight of 405.57 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzamide
• PubChem CID: 69101017
• Molecular Formula: C24H27N3OS
• Molecular Weight: 405.57 g/mol
• Exact Mass: 405.19
• IUPAC Name: N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzamide
• SMILES: C[C@@H]1CC[C@@H](C)N1Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
• InChI: InChI=1S/C24H27N3OS/c1-16-5-6-17(2)27(16)15-18-7-9-19(10-8-18)24(28)26-22-14-20(11-12-21(22)25)23-4-3-13-29-23/h3-4,7-14,16-17H,5-6,15,25H2,1-2H3,(H,26,28)/t16-,17-/m1/s1
• InChIKey: LLHUGJSYJLGTOF-IAGOWNOFSA-N
• XLogP: 5.62
• TPSA: 58.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.57
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzamide?

The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzamide (CID 69101017) is N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzamide.

What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzamide?

The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzamide is C[C@@H]1CC[C@@H](C)N1Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1.

What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzamide?

The InChIKey is LLHUGJSYJLGTOF-IAGOWNOFSA-N. The full InChI is InChI=1S/C24H27N3OS/c1-16-5-6-17(2)27(16)15-18-7-9-19(10-8-18)24(28)26-22-14-20(11-12-21(22)25)23-4-3-13-29-23/h3-4,7-14,16-17H,5-6,15,25H2,1-2H3,(H,26,28)/t16-,17-/m1/s1.

What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzamide?

N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzamide has a molecular weight of 405.57 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzamide is sourced from PubChem (CID 69101017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).