5-fluoro-4-[(iodoamino)-(1-oxo-3-phenylpropan-2-yl)amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide

C20H19FIN5O2S — CID 134327337

About 5-fluoro-4-[(iodoamino)-(1-oxo-3-phenylpropan-2-yl)amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide

5-fluoro-4-[(iodoamino)-(1-oxo-3-phenylpropan-2-yl)amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide (PubChem CID 134327337) has the molecular formula C20H19FIN5O2S and a molecular weight of 539.37 g/mol. Its IUPAC name is 5-fluoro-4-[(iodoamino)-(1-oxo-3-phenylpropan-2-yl)amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide.

Molecular Properties

• Compound Name: 5-fluoro-4-[(iodoamino)-(1-oxo-3-phenylpropan-2-yl)amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
• PubChem CID: 134327337
• Molecular Formula: C20H19FIN5O2S
• Molecular Weight: 539.37 g/mol
• Exact Mass: 539.03
• IUPAC Name: 5-fluoro-4-[(iodoamino)-(1-oxo-3-phenylpropan-2-yl)amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
• SMILES: Cc1cc(Nc2cc(N(NI)C(C=O)Cc3ccccc3)c(F)cc2C(N)=O)sn1
• InChI: InChI=1S/C20H19FIN5O2S/c1-12-7-19(30-25-12)24-17-10-18(16(21)9-15(17)20(23)29)27(26-22)14(11-28)8-13-5-3-2-4-6-13/h2-7,9-11,14,24,26H,8H2,1H3,(H2,23,29)
• InChIKey: XLGZODQMTJVHDX-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 100.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.37
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[(iodoamino)-(1-oxo-3-phenylpropan-2-yl)amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?

The IUPAC name of 5-fluoro-4-[(iodoamino)-(1-oxo-3-phenylpropan-2-yl)amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide (CID 134327337) is 5-fluoro-4-[(iodoamino)-(1-oxo-3-phenylpropan-2-yl)amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide.

What is the SMILES notation for 5-fluoro-4-[(iodoamino)-(1-oxo-3-phenylpropan-2-yl)amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?

The canonical SMILES for 5-fluoro-4-[(iodoamino)-(1-oxo-3-phenylpropan-2-yl)amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide is Cc1cc(Nc2cc(N(NI)C(C=O)Cc3ccccc3)c(F)cc2C(N)=O)sn1.

What is the InChIKey of 5-fluoro-4-[(iodoamino)-(1-oxo-3-phenylpropan-2-yl)amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?

The InChIKey is XLGZODQMTJVHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FIN5O2S/c1-12-7-19(30-25-12)24-17-10-18(16(21)9-15(17)20(23)29)27(26-22)14(11-28)8-13-5-3-2-4-6-13/h2-7,9-11,14,24,26H,8H2,1H3,(H2,23,29).

What are the key properties of 5-fluoro-4-[(iodoamino)-(1-oxo-3-phenylpropan-2-yl)amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?

5-fluoro-4-[(iodoamino)-(1-oxo-3-phenylpropan-2-yl)amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide has a molecular weight of 539.37 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-[(iodoamino)-(1-oxo-3-phenylpropan-2-yl)amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide is sourced from PubChem (CID 134327337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).