4-fluoro-N-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylphenyl]benzamide

C26H22FN3O2S2 — CID 18899822

About 4-fluoro-N-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylphenyl]benzamide

4-fluoro-N-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylphenyl]benzamide (PubChem CID 18899822) has the molecular formula C26H22FN3O2S2 and a molecular weight of 491.61 g/mol. Its IUPAC name is 4-fluoro-N-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylphenyl]benzamide
• PubChem CID: 18899822
• Molecular Formula: C26H22FN3O2S2
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.11
• IUPAC Name: 4-fluoro-N-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylphenyl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)c2ccc(F)cc2)c1)C(=O)Nc1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C26H22FN3O2S2/c1-2-23(25(32)30-26-29-22(16-33-26)17-7-4-3-5-8-17)34-21-10-6-9-20(15-21)28-24(31)18-11-13-19(27)14-12-18/h3-16,23H,2H2,1H3,(H,28,31)(H,29,30,32)
• InChIKey: PYHSZNOSWBSUGH-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylphenyl]benzamide?

The IUPAC name of 4-fluoro-N-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylphenyl]benzamide (CID 18899822) is 4-fluoro-N-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylphenyl]benzamide.

What is the SMILES notation for 4-fluoro-N-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylphenyl]benzamide?

The canonical SMILES for 4-fluoro-N-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylphenyl]benzamide is CCC(Sc1cccc(NC(=O)c2ccc(F)cc2)c1)C(=O)Nc1nc(-c2ccccc2)cs1.

What is the InChIKey of 4-fluoro-N-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylphenyl]benzamide?

The InChIKey is PYHSZNOSWBSUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O2S2/c1-2-23(25(32)30-26-29-22(16-33-26)17-7-4-3-5-8-17)34-21-10-6-9-20(15-21)28-24(31)18-11-13-19(27)14-12-18/h3-16,23H,2H2,1H3,(H,28,31)(H,29,30,32).

What are the key properties of 4-fluoro-N-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylphenyl]benzamide?

4-fluoro-N-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 491.61 g/mol, XLogP of 6.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18899822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).