N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[5-(2-methoxyethoxymethyl)-3-pyridinyl]sulfanyl]benzamide

C28H26FN3O3S — CID 168913828

About N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[5-(2-methoxyethoxymethyl)-3-pyridinyl]sulfanyl]benzamide

N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[5-(2-methoxyethoxymethyl)-3-pyridinyl]sulfanyl]benzamide (PubChem CID 168913828) has the molecular formula C28H26FN3O3S and a molecular weight of 503.60 g/mol. Its IUPAC name is N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[5-(2-methoxyethoxymethyl)-3-pyridinyl]sulfanyl]benzamide.

Molecular Properties

• Compound Name: N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[5-(2-methoxyethoxymethyl)-3-pyridinyl]sulfanyl]benzamide
• PubChem CID: 168913828
• Molecular Formula: C28H26FN3O3S
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.17
• IUPAC Name: N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[5-(2-methoxyethoxymethyl)-3-pyridinyl]sulfanyl]benzamide
• SMILES: COCCOCc1cncc(Sc2ccc(C(=O)Nc3cc(-c4ccc(F)cc4)ccc3N)cc2)c1
• InChI: InChI=1S/C28H26FN3O3S/c1-34-12-13-35-18-19-14-25(17-31-16-19)36-24-9-4-21(5-10-24)28(33)32-27-15-22(6-11-26(27)30)20-2-7-23(29)8-3-20/h2-11,14-17H,12-13,18,30H2,1H3,(H,32,33)
• InChIKey: VRABSLBMADNFJT-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 86.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[5-(2-methoxyethoxymethyl)-3-pyridinyl]sulfanyl]benzamide?

The IUPAC name of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[5-(2-methoxyethoxymethyl)-3-pyridinyl]sulfanyl]benzamide (CID 168913828) is N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[5-(2-methoxyethoxymethyl)-3-pyridinyl]sulfanyl]benzamide.

What is the SMILES notation for N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[5-(2-methoxyethoxymethyl)-3-pyridinyl]sulfanyl]benzamide?

The canonical SMILES for N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[5-(2-methoxyethoxymethyl)-3-pyridinyl]sulfanyl]benzamide is COCCOCc1cncc(Sc2ccc(C(=O)Nc3cc(-c4ccc(F)cc4)ccc3N)cc2)c1.

What is the InChIKey of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[5-(2-methoxyethoxymethyl)-3-pyridinyl]sulfanyl]benzamide?

The InChIKey is VRABSLBMADNFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O3S/c1-34-12-13-35-18-19-14-25(17-31-16-19)36-24-9-4-21(5-10-24)28(33)32-27-15-22(6-11-26(27)30)20-2-7-23(29)8-3-20/h2-11,14-17H,12-13,18,30H2,1H3,(H,32,33).

What are the key properties of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[5-(2-methoxyethoxymethyl)-3-pyridinyl]sulfanyl]benzamide?

N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[5-(2-methoxyethoxymethyl)-3-pyridinyl]sulfanyl]benzamide has a molecular weight of 503.60 g/mol, XLogP of 6.04, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[5-(2-methoxyethoxymethyl)-3-pyridinyl]sulfanyl]benzamide is sourced from PubChem (CID 168913828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).