1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-3-(thiadiazol-5-yl)urea

C20H21N7O5S — CID 166427137

About 1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-3-(thiadiazol-5-yl)urea

1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-3-(thiadiazol-5-yl)urea (PubChem CID 166427137) has the molecular formula C20H21N7O5S and a molecular weight of 471.50 g/mol. Its IUPAC name is 1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-3-(thiadiazol-5-yl)urea.

Molecular Properties

• Compound Name: 1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-3-(thiadiazol-5-yl)urea
• PubChem CID: 166427137
• Molecular Formula: C20H21N7O5S
• Molecular Weight: 471.50 g/mol
• Exact Mass: 471.13
• IUPAC Name: 1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-3-(thiadiazol-5-yl)urea
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCCCCNC(=O)Nc4cnns4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C20H21N7O5S/c28-14-7-6-13(17(29)24-14)27-18(30)11-4-3-5-12(16(11)19(27)31)21-8-1-2-9-22-20(32)25-15-10-23-26-33-15/h3-5,10,13,21H,1-2,6-9H2,(H2,22,25,32)(H,24,28,29)
• InChIKey: PCBYYCZHUFFSPC-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 162.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.50
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-3-(thiadiazol-5-yl)urea?

The IUPAC name of 1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-3-(thiadiazol-5-yl)urea (CID 166427137) is 1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-3-(thiadiazol-5-yl)urea.

What is the SMILES notation for 1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-3-(thiadiazol-5-yl)urea?

The canonical SMILES for 1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-3-(thiadiazol-5-yl)urea is O=C1CCC(N2C(=O)c3cccc(NCCCCNC(=O)Nc4cnns4)c3C2=O)C(=O)N1.

What is the InChIKey of 1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-3-(thiadiazol-5-yl)urea?

The InChIKey is PCBYYCZHUFFSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O5S/c28-14-7-6-13(17(29)24-14)27-18(30)11-4-3-5-12(16(11)19(27)31)21-8-1-2-9-22-20(32)25-15-10-23-26-33-15/h3-5,10,13,21H,1-2,6-9H2,(H2,22,25,32)(H,24,28,29).

What are the key properties of 1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-3-(thiadiazol-5-yl)urea?

1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-3-(thiadiazol-5-yl)urea has a molecular weight of 471.50 g/mol, XLogP of 0.95, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-3-(thiadiazol-5-yl)urea is sourced from PubChem (CID 166427137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).