N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide

C26H28FN3O4S — CID 42665024

About N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide

N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide (PubChem CID 42665024) has the molecular formula C26H28FN3O4S and a molecular weight of 497.59 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide
• PubChem CID: 42665024
• Molecular Formula: C26H28FN3O4S
• Molecular Weight: 497.59 g/mol
• Exact Mass: 497.18
• IUPAC Name: N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide
• SMILES: Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(CC(C)C)C(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H28FN3O4S/c1-18(2)14-29(26(32)21-6-10-23(11-7-21)30(33)34)17-25(31)28(16-24-19(3)12-13-35-24)15-20-4-8-22(27)9-5-20/h4-13,18H,14-17H2,1-3H3
• InChIKey: JAMNLYNVDWKBRB-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 83.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.59
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide?

The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide (CID 42665024) is N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide.

What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide?

The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide is Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(CC(C)C)C(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide?

The InChIKey is JAMNLYNVDWKBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4S/c1-18(2)14-29(26(32)21-6-10-23(11-7-21)30(33)34)17-25(31)28(16-24-19(3)12-13-35-24)15-20-4-8-22(27)9-5-20/h4-13,18H,14-17H2,1-3H3.

What are the key properties of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide?

N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide has a molecular weight of 497.59 g/mol, XLogP of 5.43, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide is sourced from PubChem (CID 42665024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).