N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-2-ylmethyl)acetamide

C26H27N3O3S2 — CID 16838402

About N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-2-ylmethyl)acetamide

N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 16838402) has the molecular formula C26H27N3O3S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 16838402
• Molecular Formula: C26H27N3O3S2
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.15
• IUPAC Name: N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-2-ylmethyl)acetamide
• SMILES: CCc1ccc2nc(N(Cc3ccccn3)C(=O)Cc3ccc(S(=O)(=O)C(C)C)cc3)sc2c1
• InChI: InChI=1S/C26H27N3O3S2/c1-4-19-10-13-23-24(15-19)33-26(28-23)29(17-21-7-5-6-14-27-21)25(30)16-20-8-11-22(12-9-20)34(31,32)18(2)3/h5-15,18H,4,16-17H2,1-3H3
• InChIKey: DPPCSHUKFLCACV-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 80.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-2-ylmethyl)acetamide?

The IUPAC name of N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-2-ylmethyl)acetamide (CID 16838402) is N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-2-ylmethyl)acetamide.

What is the SMILES notation for N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-2-ylmethyl)acetamide?

The canonical SMILES for N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-2-ylmethyl)acetamide is CCc1ccc2nc(N(Cc3ccccn3)C(=O)Cc3ccc(S(=O)(=O)C(C)C)cc3)sc2c1.

What is the InChIKey of N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-2-ylmethyl)acetamide?

The InChIKey is DPPCSHUKFLCACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S2/c1-4-19-10-13-23-24(15-19)33-26(28-23)29(17-21-7-5-6-14-27-21)25(30)16-20-8-11-22(12-9-20)34(31,32)18(2)3/h5-15,18H,4,16-17H2,1-3H3.

What are the key properties of N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-2-ylmethyl)acetamide?

N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 493.65 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 16838402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).