4-fluoro-N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide

C25H19F2N3O2S2 — CID 18899785

About 4-fluoro-N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide

4-fluoro-N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide (PubChem CID 18899785) has the molecular formula C25H19F2N3O2S2 and a molecular weight of 495.58 g/mol. Its IUPAC name is 4-fluoro-N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
• PubChem CID: 18899785
• Molecular Formula: C25H19F2N3O2S2
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.09
• IUPAC Name: 4-fluoro-N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
• SMILES: CC(Sc1cccc(NC(=O)c2ccc(F)cc2)c1)C(=O)Nc1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C25H19F2N3O2S2/c1-15(23(31)30-25-29-22(14-33-25)16-5-9-18(26)10-6-16)34-21-4-2-3-20(13-21)28-24(32)17-7-11-19(27)12-8-17/h2-15H,1H3,(H,28,32)(H,29,30,31)
• InChIKey: OCLICUJSPKZTMP-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-fluoro-N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide (CID 18899785) is 4-fluoro-N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide.

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

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

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

The InChIKey is OCLICUJSPKZTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3O2S2/c1-15(23(31)30-25-29-22(14-33-25)16-5-9-18(26)10-6-16)34-21-4-2-3-20(13-21)28-24(32)17-7-11-19(27)12-8-17/h2-15H,1H3,(H,28,32)(H,29,30,31).

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

4-fluoro-N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 495.58 g/mol, XLogP of 6.46, 7 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-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18899785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).