N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[(5-prop-1-en-2-yl-3-pyridinyl)sulfanyl]benzamide

C27H22FN3OS — CID 168913889

About N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[(5-prop-1-en-2-yl-3-pyridinyl)sulfanyl]benzamide

N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[(5-prop-1-en-2-yl-3-pyridinyl)sulfanyl]benzamide (PubChem CID 168913889) has the molecular formula C27H22FN3OS and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[(5-prop-1-en-2-yl-3-pyridinyl)sulfanyl]benzamide.

Molecular Properties

• Compound Name: N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[(5-prop-1-en-2-yl-3-pyridinyl)sulfanyl]benzamide
• PubChem CID: 168913889
• Molecular Formula: C27H22FN3OS
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.15
• IUPAC Name: N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[(5-prop-1-en-2-yl-3-pyridinyl)sulfanyl]benzamide
• SMILES: C=C(C)c1cncc(Sc2ccc(C(=O)Nc3cc(-c4ccc(F)cc4)ccc3N)cc2)c1
• InChI: InChI=1S/C27H22FN3OS/c1-17(2)21-13-24(16-30-15-21)33-23-10-5-19(6-11-23)27(32)31-26-14-20(7-12-25(26)29)18-3-8-22(28)9-4-18/h3-16H,1,29H2,2H3,(H,31,32)
• InChIKey: YOFLUINHHLMTQQ-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 68.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	6.91
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-(4-fluorophenyl)phenyl]-4-[(5-prop-1-en-2-yl-3-pyridinyl)sulfanyl]benzamide?

The IUPAC name of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[(5-prop-1-en-2-yl-3-pyridinyl)sulfanyl]benzamide (CID 168913889) is N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[(5-prop-1-en-2-yl-3-pyridinyl)sulfanyl]benzamide.

What is the SMILES notation for N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[(5-prop-1-en-2-yl-3-pyridinyl)sulfanyl]benzamide?

The canonical SMILES for N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[(5-prop-1-en-2-yl-3-pyridinyl)sulfanyl]benzamide is C=C(C)c1cncc(Sc2ccc(C(=O)Nc3cc(-c4ccc(F)cc4)ccc3N)cc2)c1.

What is the InChIKey of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[(5-prop-1-en-2-yl-3-pyridinyl)sulfanyl]benzamide?

The InChIKey is YOFLUINHHLMTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3OS/c1-17(2)21-13-24(16-30-15-21)33-23-10-5-19(6-11-23)27(32)31-26-14-20(7-12-25(26)29)18-3-8-22(28)9-4-18/h3-16H,1,29H2,2H3,(H,31,32).

What are the key properties of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[(5-prop-1-en-2-yl-3-pyridinyl)sulfanyl]benzamide?

N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[(5-prop-1-en-2-yl-3-pyridinyl)sulfanyl]benzamide has a molecular weight of 455.56 g/mol, XLogP of 6.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[(5-prop-1-en-2-yl-3-pyridinyl)sulfanyl]benzamide is sourced from PubChem (CID 168913889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).