N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[(3S)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl]benzamide

C28H22FN3O2S — CID 170184526

About N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[(3S)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl]benzamide

N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[(3S)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl]benzamide (PubChem CID 170184526) has the molecular formula C28H22FN3O2S and a molecular weight of 483.57 g/mol. Its IUPAC name is N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[(3S)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[(3S)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl]benzamide
• PubChem CID: 170184526
• Molecular Formula: C28H22FN3O2S
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.14
• IUPAC Name: N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[(3S)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl]benzamide
• SMILES: Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)c1ccc(S2(=O)=N[C@H](c3cc#ccc3)CC2)cc1
• InChI: InChI=1S/C28H22FN3O2S/c29-23-11-6-19(7-12-23)22-10-15-25(30)27(18-22)31-28(33)21-8-13-24(14-9-21)35(34)17-16-26(32-35)20-4-2-1-3-5-20/h2,4-15,18,26H,16-17,30H2,(H,31,33)/t26-,35?/m0/s1
• InChIKey: QAWSXOJXDJUJQH-HJYWNDIWSA-N
• XLogP: 5.90
• TPSA: 84.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	5.90
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-[(3S)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl]benzamide?

The IUPAC name of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[(3S)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl]benzamide (CID 170184526) is N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[(3S)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl]benzamide.

What is the SMILES notation for N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[(3S)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl]benzamide?

The canonical SMILES for N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[(3S)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl]benzamide is Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)c1ccc(S2(=O)=N[C@H](c3cc#ccc3)CC2)cc1.

What is the InChIKey of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[(3S)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl]benzamide?

The InChIKey is QAWSXOJXDJUJQH-HJYWNDIWSA-N. The full InChI is InChI=1S/C28H22FN3O2S/c29-23-11-6-19(7-12-23)22-10-15-25(30)27(18-22)31-28(33)21-8-13-24(14-9-21)35(34)17-16-26(32-35)20-4-2-1-3-5-20/h2,4-15,18,26H,16-17,30H2,(H,31,33)/t26-,35?/m0/s1.

What are the key properties of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[(3S)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl]benzamide?

N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[(3S)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl]benzamide has a molecular weight of 483.57 g/mol, XLogP of 5.90, 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-(4-fluorophenyl)phenyl]-4-[(3S)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl]benzamide is sourced from PubChem (CID 170184526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).