2-[cyclopropyl-[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-(thiadiazol-4-yl)acetamide

C25H23N5O6S — CID 4650374

About 2-[cyclopropyl-[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-(thiadiazol-4-yl)acetamide

2-[cyclopropyl-[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-(thiadiazol-4-yl)acetamide (PubChem CID 4650374) has the molecular formula C25H23N5O6S and a molecular weight of 521.56 g/mol. Its IUPAC name is 2-[cyclopropyl-[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-(thiadiazol-4-yl)acetamide.

Molecular Properties

• Compound Name: 2-[cyclopropyl-[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-(thiadiazol-4-yl)acetamide
• PubChem CID: 4650374
• Molecular Formula: C25H23N5O6S
• Molecular Weight: 521.56 g/mol
• Exact Mass: 521.14
• IUPAC Name: 2-[cyclopropyl-[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-(thiadiazol-4-yl)acetamide
• SMILES: COc1ccc(NC(=O)C(c2csnn2)N(C(=O)CN2C(=O)c3ccccc3C2=O)C2CC2)c(OC)c1
• InChI: InChI=1S/C25H23N5O6S/c1-35-15-9-10-18(20(11-15)36-2)26-23(32)22(19-13-37-28-27-19)30(14-7-8-14)21(31)12-29-24(33)16-5-3-4-6-17(16)25(29)34/h3-6,9-11,13-14,22H,7-8,12H2,1-2H3,(H,26,32)
• InChIKey: JXGDXBZTQUVRFA-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 131.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.56
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[cyclopropyl-[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-(thiadiazol-4-yl)acetamide (CID 4650374) is 2-[cyclopropyl-[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-(thiadiazol-4-yl)acetamide.

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

The canonical SMILES for 2-[cyclopropyl-[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-(thiadiazol-4-yl)acetamide is COc1ccc(NC(=O)C(c2csnn2)N(C(=O)CN2C(=O)c3ccccc3C2=O)C2CC2)c(OC)c1.

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

The InChIKey is JXGDXBZTQUVRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O6S/c1-35-15-9-10-18(20(11-15)36-2)26-23(32)22(19-13-37-28-27-19)30(14-7-8-14)21(31)12-29-24(33)16-5-3-4-6-17(16)25(29)34/h3-6,9-11,13-14,22H,7-8,12H2,1-2H3,(H,26,32).

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

2-[cyclopropyl-[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-(thiadiazol-4-yl)acetamide has a molecular weight of 521.56 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropyl-[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-(thiadiazol-4-yl)acetamide is sourced from PubChem (CID 4650374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).