N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)acetamide

C26H35N3O3S2 — CID 16838606

About N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)acetamide

N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)acetamide (PubChem CID 16838606) has the molecular formula C26H35N3O3S2 and a molecular weight of 501.72 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)acetamide
• PubChem CID: 16838606
• Molecular Formula: C26H35N3O3S2
• Molecular Weight: 501.72 g/mol
• Exact Mass: 501.21
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)acetamide
• SMILES: CCc1cccc2sc(N(CCN(CC)CC)C(=O)Cc3ccc(S(=O)(=O)C(C)C)cc3)nc12
• InChI: InChI=1S/C26H35N3O3S2/c1-6-21-10-9-11-23-25(21)27-26(33-23)29(17-16-28(7-2)8-3)24(30)18-20-12-14-22(15-13-20)34(31,32)19(4)5/h9-15,19H,6-8,16-18H2,1-5H3
• InChIKey: SUHURNVWOWAJFP-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 70.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.72
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)acetamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)acetamide (CID 16838606) is N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)acetamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)acetamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)acetamide is CCc1cccc2sc(N(CCN(CC)CC)C(=O)Cc3ccc(S(=O)(=O)C(C)C)cc3)nc12.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)acetamide?

The InChIKey is SUHURNVWOWAJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3S2/c1-6-21-10-9-11-23-25(21)27-26(33-23)29(17-16-28(7-2)8-3)24(30)18-20-12-14-22(15-13-20)34(31,32)19(4)5/h9-15,19H,6-8,16-18H2,1-5H3.

What are the key properties of N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)acetamide?

N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)acetamide has a molecular weight of 501.72 g/mol, XLogP of 4.96, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 16838606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).