1-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea

C21H21N5O5S — CID 166409798

About 1-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea

1-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea (PubChem CID 166409798) has the molecular formula C21H21N5O5S and a molecular weight of 455.50 g/mol. Its IUPAC name is 1-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea
• PubChem CID: 166409798
• Molecular Formula: C21H21N5O5S
• Molecular Weight: 455.50 g/mol
• Exact Mass: 455.13
• IUPAC Name: 1-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea
• SMILES: O=C1CCC(N2Cc3ccc(CNC(=O)Nc4nc5c(s4)COCC5)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C21H21N5O5S/c27-17-4-3-15(18(28)24-17)26-9-12-2-1-11(7-13(12)19(26)29)8-22-20(30)25-21-23-14-5-6-31-10-16(14)32-21/h1-2,7,15H,3-6,8-10H2,(H,24,27,28)(H2,22,23,25,30)
• InChIKey: DRWSQGBFWDQPDJ-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 129.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.50
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea?

The IUPAC name of 1-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea (CID 166409798) is 1-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea.

What is the SMILES notation for 1-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea?

The canonical SMILES for 1-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea is O=C1CCC(N2Cc3ccc(CNC(=O)Nc4nc5c(s4)COCC5)cc3C2=O)C(=O)N1.

What is the InChIKey of 1-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea?

The InChIKey is DRWSQGBFWDQPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5S/c27-17-4-3-15(18(28)24-17)26-9-12-2-1-11(7-13(12)19(26)29)8-22-20(30)25-21-23-14-5-6-31-10-16(14)32-21/h1-2,7,15H,3-6,8-10H2,(H,24,27,28)(H2,22,23,25,30).

What are the key properties of 1-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea?

1-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea has a molecular weight of 455.50 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea is sourced from PubChem (CID 166409798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).