(2R)-2-[5-[4-(3-morpholin-4-ylpropylsulfinamoyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

C32H33N5O4S2 — CID 166910411

About (2R)-2-[5-[4-(3-morpholin-4-ylpropylsulfinamoyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

(2R)-2-[5-[4-(3-morpholin-4-ylpropylsulfinamoyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 166910411) has the molecular formula C32H33N5O4S2 and a molecular weight of 615.78 g/mol. Its IUPAC name is (2R)-2-[5-[4-(3-morpholin-4-ylpropylsulfinamoyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-[5-[4-(3-morpholin-4-ylpropylsulfinamoyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 166910411
• Molecular Formula: C32H33N5O4S2
• Molecular Weight: 615.78 g/mol
• Exact Mass: 615.20
• IUPAC Name: (2R)-2-[5-[4-(3-morpholin-4-ylpropylsulfinamoyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
• SMILES: O=C(Nc1nccs1)[C@@H](c1ccccc1)N1Cc2ccc(-c3ccc(S(=O)NCCCN4CCOCC4)cc3)cc2C1=O
• InChI: InChI=1S/C32H33N5O4S2/c38-30(35-32-33-14-20-42-32)29(24-5-2-1-3-6-24)37-22-26-8-7-25(21-28(26)31(37)39)23-9-11-27(12-10-23)43(40)34-13-4-15-36-16-18-41-19-17-36/h1-3,5-12,14,20-21,29,34H,4,13,15-19,22H2,(H,33,35,38)/t29-,43?/m1/s1
• InChIKey: QBHIVAQWKHCISI-CSOJFCJSSA-N
• XLogP: 4.48
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.78
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[4-(3-morpholin-4-ylpropylsulfinamoyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of (2R)-2-[5-[4-(3-morpholin-4-ylpropylsulfinamoyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (CID 166910411) is (2R)-2-[5-[4-(3-morpholin-4-ylpropylsulfinamoyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for (2R)-2-[5-[4-(3-morpholin-4-ylpropylsulfinamoyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for (2R)-2-[5-[4-(3-morpholin-4-ylpropylsulfinamoyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is O=C(Nc1nccs1)[C@@H](c1ccccc1)N1Cc2ccc(-c3ccc(S(=O)NCCCN4CCOCC4)cc3)cc2C1=O.

What is the InChIKey of (2R)-2-[5-[4-(3-morpholin-4-ylpropylsulfinamoyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is QBHIVAQWKHCISI-CSOJFCJSSA-N. The full InChI is InChI=1S/C32H33N5O4S2/c38-30(35-32-33-14-20-42-32)29(24-5-2-1-3-6-24)37-22-26-8-7-25(21-28(26)31(37)39)23-9-11-27(12-10-23)43(40)34-13-4-15-36-16-18-41-19-17-36/h1-3,5-12,14,20-21,29,34H,4,13,15-19,22H2,(H,33,35,38)/t29-,43?/m1/s1.

What are the key properties of (2R)-2-[5-[4-(3-morpholin-4-ylpropylsulfinamoyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?

(2R)-2-[5-[4-(3-morpholin-4-ylpropylsulfinamoyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 615.78 g/mol, XLogP of 4.48, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[5-[4-(3-morpholin-4-ylpropylsulfinamoyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 166910411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).