2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(thiadiazol-4-yl)acetamide

C28H22FN5O5S — CID 3281425

About 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(thiadiazol-4-yl)acetamide

2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(thiadiazol-4-yl)acetamide (PubChem CID 3281425) has the molecular formula C28H22FN5O5S and a molecular weight of 559.58 g/mol. Its IUPAC name is 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(thiadiazol-4-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(thiadiazol-4-yl)acetamide
• PubChem CID: 3281425
• Molecular Formula: C28H22FN5O5S
• Molecular Weight: 559.58 g/mol
• Exact Mass: 559.13
• IUPAC Name: 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(thiadiazol-4-yl)acetamide
• SMILES: COc1ccc(NC(=O)C(c2csnn2)N(Cc2ccccc2F)C(=O)CN2C(=O)c3ccccc3C2=O)cc1
• InChI: InChI=1S/C28H22FN5O5S/c1-39-19-12-10-18(11-13-19)30-26(36)25(23-16-40-32-31-23)33(14-17-6-2-5-9-22(17)29)24(35)15-34-27(37)20-7-3-4-8-21(20)28(34)38/h2-13,16,25H,14-15H2,1H3,(H,30,36)
• InChIKey: OSSUVVAKACUUGD-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 121.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.58
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(thiadiazol-4-yl)acetamide?

The IUPAC name of 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(thiadiazol-4-yl)acetamide (CID 3281425) is 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(thiadiazol-4-yl)acetamide.

What is the SMILES notation for 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(thiadiazol-4-yl)acetamide?

The canonical SMILES for 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(thiadiazol-4-yl)acetamide is COc1ccc(NC(=O)C(c2csnn2)N(Cc2ccccc2F)C(=O)CN2C(=O)c3ccccc3C2=O)cc1.

What is the InChIKey of 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(thiadiazol-4-yl)acetamide?

The InChIKey is OSSUVVAKACUUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O5S/c1-39-19-12-10-18(11-13-19)30-26(36)25(23-16-40-32-31-23)33(14-17-6-2-5-9-22(17)29)24(35)15-34-27(37)20-7-3-4-8-21(20)28(34)38/h2-13,16,25H,14-15H2,1H3,(H,30,36).

What are the key properties of 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(thiadiazol-4-yl)acetamide?

2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(thiadiazol-4-yl)acetamide has a molecular weight of 559.58 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(thiadiazol-4-yl)acetamide is sourced from PubChem (CID 3281425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).