4-[(3S)-3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione

C30H32N4O4S — CID 98333302

About 4-[(3S)-3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione

4-[(3S)-3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione (PubChem CID 98333302) has the molecular formula C30H32N4O4S and a molecular weight of 544.68 g/mol. Its IUPAC name is 4-[(3S)-3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[(3S)-3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione
• PubChem CID: 98333302
• Molecular Formula: C30H32N4O4S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.21
• IUPAC Name: 4-[(3S)-3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione
• SMILES: C[C@@H]1CN(C(=O)[C@H]2CCCN(c3cccc4c3C(=O)N(Cc3nc(-c5ccccc5)cs3)C4=O)C2)C[C@H](C)O1
• InChI: InChI=1S/C30H32N4O4S/c1-19-14-33(15-20(2)38-19)28(35)22-10-7-13-32(16-22)25-12-6-11-23-27(25)30(37)34(29(23)36)17-26-31-24(18-39-26)21-8-4-3-5-9-21/h3-6,8-9,11-12,18-20,22H,7,10,13-17H2,1-2H3/t19-,20+,22-/m0/s1
• InChIKey: YETZMJRCXPESDK-VWPQPMDRSA-N
• XLogP: 4.46
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
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 4-[(3S)-3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione?

The IUPAC name of 4-[(3S)-3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione (CID 98333302) is 4-[(3S)-3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione.

What is the SMILES notation for 4-[(3S)-3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione?

The canonical SMILES for 4-[(3S)-3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione is C[C@@H]1CN(C(=O)[C@H]2CCCN(c3cccc4c3C(=O)N(Cc3nc(-c5ccccc5)cs3)C4=O)C2)C[C@H](C)O1.

What is the InChIKey of 4-[(3S)-3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione?

The InChIKey is YETZMJRCXPESDK-VWPQPMDRSA-N. The full InChI is InChI=1S/C30H32N4O4S/c1-19-14-33(15-20(2)38-19)28(35)22-10-7-13-32(16-22)25-12-6-11-23-27(25)30(37)34(29(23)36)17-26-31-24(18-39-26)21-8-4-3-5-9-21/h3-6,8-9,11-12,18-20,22H,7,10,13-17H2,1-2H3/t19-,20+,22-/m0/s1.

What are the key properties of 4-[(3S)-3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione?

4-[(3S)-3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione has a molecular weight of 544.68 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 98333302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).