2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)acetamide

C28H26N4O5S2 — CID 122666680

About 2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)acetamide

2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 122666680) has the molecular formula C28H26N4O5S2 and a molecular weight of 562.67 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 122666680
• Molecular Formula: C28H26N4O5S2
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.13
• IUPAC Name: 2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)acetamide
• SMILES: CCS(=O)(=O)c1ccc(C(Oc2ccc(C#N)cc2)C(=O)Nc2nc3ccc(N4CCOCC4)cc3s2)cc1
• InChI: InChI=1S/C28H26N4O5S2/c1-2-39(34,35)23-10-5-20(6-11-23)26(37-22-8-3-19(18-29)4-9-22)27(33)31-28-30-24-12-7-21(17-25(24)38-28)32-13-15-36-16-14-32/h3-12,17,26H,2,13-16H2,1H3,(H,30,31,33)
• InChIKey: PBKISLGBQWYQOB-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 121.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)acetamide (CID 122666680) is 2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)acetamide is CCS(=O)(=O)c1ccc(C(Oc2ccc(C#N)cc2)C(=O)Nc2nc3ccc(N4CCOCC4)cc3s2)cc1.

What is the InChIKey of 2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is PBKISLGBQWYQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O5S2/c1-2-39(34,35)23-10-5-20(6-11-23)26(37-22-8-3-19(18-29)4-9-22)27(33)31-28-30-24-12-7-21(17-25(24)38-28)32-13-15-36-16-14-32/h3-12,17,26H,2,13-16H2,1H3,(H,30,31,33).

What are the key properties of 2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)acetamide?

2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 562.67 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 122666680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).