1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea

C24H19F2N5O4S — CID 90712002

About 1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea

1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea (PubChem CID 90712002) has the molecular formula C24H19F2N5O4S and a molecular weight of 511.51 g/mol. Its IUPAC name is 1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea
• PubChem CID: 90712002
• Molecular Formula: C24H19F2N5O4S
• Molecular Weight: 511.51 g/mol
• Exact Mass: 511.11
• IUPAC Name: 1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea
• SMILES: O=C1CCC(n2cc3cc(CNC(=O)Nc4nc(-c5ccc(F)cc5F)cs4)ccc3c2O)C(=O)N1
• InChI: InChI=1S/C24H19F2N5O4S/c25-14-2-4-16(17(26)8-14)18-11-36-24(28-18)30-23(35)27-9-12-1-3-15-13(7-12)10-31(22(15)34)19-5-6-20(32)29-21(19)33/h1-4,7-8,10-11,19,34H,5-6,9H2,(H,29,32,33)(H2,27,28,30,35)
• InChIKey: XVOPOVCQFPXUJJ-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 125.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.51
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
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-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea?

The IUPAC name of 1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea (CID 90712002) is 1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea.

What is the SMILES notation for 1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea?

The canonical SMILES for 1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea is O=C1CCC(n2cc3cc(CNC(=O)Nc4nc(-c5ccc(F)cc5F)cs4)ccc3c2O)C(=O)N1.

What is the InChIKey of 1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea?

The InChIKey is XVOPOVCQFPXUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N5O4S/c25-14-2-4-16(17(26)8-14)18-11-36-24(28-18)30-23(35)27-9-12-1-3-15-13(7-12)10-31(22(15)34)19-5-6-20(32)29-21(19)33/h1-4,7-8,10-11,19,34H,5-6,9H2,(H,29,32,33)(H2,27,28,30,35).

What are the key properties of 1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea?

1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea has a molecular weight of 511.51 g/mol, XLogP of 4.05, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea is sourced from PubChem (CID 90712002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).