(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidine-2,5-dione

C20H22N4O4S — CID 123968012

About (3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidine-2,5-dione

(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidine-2,5-dione (PubChem CID 123968012) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is (3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidine-2,5-dione
• PubChem CID: 123968012
• Molecular Formula: C20H22N4O4S
• Molecular Weight: 414.49 g/mol
• Exact Mass: 414.14
• IUPAC Name: (3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidine-2,5-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(c3csc(NC(C)C)n3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C20H22N4O4S/c1-11(2)21-19-22-15(9-29-19)20(7-16(25)23-18(20)27)10-24-8-12-4-5-13(28-3)6-14(12)17(24)26/h4-6,9,11H,7-8,10H2,1-3H3,(H,21,22)(H,23,25,27)/t20-/m1/s1
• InChIKey: YQTJUQYWALIMLA-HXUWFJFHSA-N
• XLogP: 1.91
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.49
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
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 (3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidine-2,5-dione?

The IUPAC name of (3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidine-2,5-dione (CID 123968012) is (3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidine-2,5-dione.

What is the SMILES notation for (3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidine-2,5-dione?

The canonical SMILES for (3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidine-2,5-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(c3csc(NC(C)C)n3)CC(=O)NC1=O)C2.

What is the InChIKey of (3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidine-2,5-dione?

The InChIKey is YQTJUQYWALIMLA-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-11(2)21-19-22-15(9-29-19)20(7-16(25)23-18(20)27)10-24-8-12-4-5-13(28-3)6-14(12)17(24)26/h4-6,9,11H,7-8,10H2,1-3H3,(H,21,22)(H,23,25,27)/t20-/m1/s1.

What are the key properties of (3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidine-2,5-dione?

(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidine-2,5-dione has a molecular weight of 414.49 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 123968012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).