N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide

C27H28FN5O7S — CID 4049565

About N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide

N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide (PubChem CID 4049565) has the molecular formula C27H28FN5O7S and a molecular weight of 585.61 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide.

Molecular Properties

• Compound Name: N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide
• PubChem CID: 4049565
• Molecular Formula: C27H28FN5O7S
• Molecular Weight: 585.61 g/mol
• Exact Mass: 585.17
• IUPAC Name: N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide
• SMILES: O=C(CN(CCN1CCOCC1)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N(Cc1ccc(F)cc1)Cc1cccs1
• InChI: InChI=1S/C27H28FN5O7S/c28-22-5-3-20(4-6-22)17-31(18-25-2-1-13-41-25)26(34)19-30(8-7-29-9-11-40-12-10-29)27(35)21-14-23(32(36)37)16-24(15-21)33(38)39/h1-6,13-16H,7-12,17-19H2
• InChIKey: CLVNTFDHIKLRHJ-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 139.37 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.61
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide?

The IUPAC name of N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide (CID 4049565) is N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide.

What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide?

The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide is O=C(CN(CCN1CCOCC1)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N(Cc1ccc(F)cc1)Cc1cccs1.

What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide?

The InChIKey is CLVNTFDHIKLRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O7S/c28-22-5-3-20(4-6-22)17-31(18-25-2-1-13-41-25)26(34)19-30(8-7-29-9-11-40-12-10-29)27(35)21-14-23(32(36)37)16-24(15-21)33(38)39/h1-6,13-16H,7-12,17-19H2.

What are the key properties of N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide?

N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide has a molecular weight of 585.61 g/mol, XLogP of 3.71, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide is sourced from PubChem (CID 4049565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).