3-bromo-N-[2-[[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide

C20H17BrFN3O2S — CID 55958712

About 3-bromo-N-[2-[[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide

3-bromo-N-[2-[[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide (PubChem CID 55958712) has the molecular formula C20H17BrFN3O2S and a molecular weight of 462.34 g/mol. Its IUPAC name is 3-bromo-N-[2-[[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[2-[[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
• PubChem CID: 55958712
• Molecular Formula: C20H17BrFN3O2S
• Molecular Weight: 462.34 g/mol
• Exact Mass: 461.02
• IUPAC Name: 3-bromo-N-[2-[[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
• SMILES: Cc1nc(NC(=O)CNC(=O)c2cccc(Br)c2)sc1Cc1ccccc1F
• InChI: InChI=1S/C20H17BrFN3O2S/c1-12-17(10-13-5-2-3-8-16(13)22)28-20(24-12)25-18(26)11-23-19(27)14-6-4-7-15(21)9-14/h2-9H,10-11H2,1H3,(H,23,27)(H,24,25,26)
• InChIKey: WYCRCAZVXREVGY-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.34
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide?

The IUPAC name of 3-bromo-N-[2-[[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide (CID 55958712) is 3-bromo-N-[2-[[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide.

What is the SMILES notation for 3-bromo-N-[2-[[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide?

The canonical SMILES for 3-bromo-N-[2-[[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide is Cc1nc(NC(=O)CNC(=O)c2cccc(Br)c2)sc1Cc1ccccc1F.

What is the InChIKey of 3-bromo-N-[2-[[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide?

The InChIKey is WYCRCAZVXREVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN3O2S/c1-12-17(10-13-5-2-3-8-16(13)22)28-20(24-12)25-18(26)11-23-19(27)14-6-4-7-15(21)9-14/h2-9H,10-11H2,1H3,(H,23,27)(H,24,25,26).

What are the key properties of 3-bromo-N-[2-[[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide?

3-bromo-N-[2-[[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide has a molecular weight of 462.34 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[2-[[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 55958712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).