1-[1-(4-cyclopropyloxy-6-methoxy-1,3-benzothiazol-2-yl)propyl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-1-methylurea

C29H30FN5O6S — CID 178048928

About 1-[1-(4-cyclopropyloxy-6-methoxy-1,3-benzothiazol-2-yl)propyl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-1-methylurea

1-[1-(4-cyclopropyloxy-6-methoxy-1,3-benzothiazol-2-yl)propyl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-1-methylurea (PubChem CID 178048928) has the molecular formula C29H30FN5O6S and a molecular weight of 595.65 g/mol. Its IUPAC name is 1-[1-(4-cyclopropyloxy-6-methoxy-1,3-benzothiazol-2-yl)propyl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-1-methylurea.

Molecular Properties

• Compound Name: 1-[1-(4-cyclopropyloxy-6-methoxy-1,3-benzothiazol-2-yl)propyl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-1-methylurea
• PubChem CID: 178048928
• Molecular Formula: C29H30FN5O6S
• Molecular Weight: 595.65 g/mol
• Exact Mass: 595.19
• IUPAC Name: 1-[1-(4-cyclopropyloxy-6-methoxy-1,3-benzothiazol-2-yl)propyl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-1-methylurea
• SMILES: CCC(c1nc2c(OC3CC3)cc(OC)cc2s1)N(C)C(=O)Nc1ccc2c(c1F)CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C29H30FN5O6S/c1-4-19(27-33-25-21(41-14-5-6-14)11-15(40-3)12-22(25)42-27)34(2)29(39)31-18-8-7-16-17(24(18)30)13-35(28(16)38)20-9-10-23(36)32-26(20)37/h7-8,11-12,14,19-20H,4-6,9-10,13H2,1-3H3,(H,31,39)(H,32,36,37)
• InChIKey: LUUIRHKNEZUBHJ-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 130.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.65
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
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 1-[1-(4-cyclopropyloxy-6-methoxy-1,3-benzothiazol-2-yl)propyl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-1-methylurea?

The IUPAC name of 1-[1-(4-cyclopropyloxy-6-methoxy-1,3-benzothiazol-2-yl)propyl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-1-methylurea (CID 178048928) is 1-[1-(4-cyclopropyloxy-6-methoxy-1,3-benzothiazol-2-yl)propyl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-1-methylurea.

What is the SMILES notation for 1-[1-(4-cyclopropyloxy-6-methoxy-1,3-benzothiazol-2-yl)propyl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-1-methylurea?

The canonical SMILES for 1-[1-(4-cyclopropyloxy-6-methoxy-1,3-benzothiazol-2-yl)propyl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-1-methylurea is CCC(c1nc2c(OC3CC3)cc(OC)cc2s1)N(C)C(=O)Nc1ccc2c(c1F)CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 1-[1-(4-cyclopropyloxy-6-methoxy-1,3-benzothiazol-2-yl)propyl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-1-methylurea?

The InChIKey is LUUIRHKNEZUBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O6S/c1-4-19(27-33-25-21(41-14-5-6-14)11-15(40-3)12-22(25)42-27)34(2)29(39)31-18-8-7-16-17(24(18)30)13-35(28(16)38)20-9-10-23(36)32-26(20)37/h7-8,11-12,14,19-20H,4-6,9-10,13H2,1-3H3,(H,31,39)(H,32,36,37).

What are the key properties of 1-[1-(4-cyclopropyloxy-6-methoxy-1,3-benzothiazol-2-yl)propyl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-1-methylurea?

1-[1-(4-cyclopropyloxy-6-methoxy-1,3-benzothiazol-2-yl)propyl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-1-methylurea has a molecular weight of 595.65 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-cyclopropyloxy-6-methoxy-1,3-benzothiazol-2-yl)propyl]-3-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-1-methylurea is sourced from PubChem (CID 178048928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).