N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide

C26H27N3O3S2 — CID 16838463

About N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 16838463) has the molecular formula C26H27N3O3S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide
• PubChem CID: 16838463
• Molecular Formula: C26H27N3O3S2
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.15
• IUPAC Name: N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide
• SMILES: Cc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)Cc3ccc(S(=O)(=O)C(C)C)cc3)nc12
• InChI: InChI=1S/C26H27N3O3S2/c1-17(2)34(31,32)22-11-9-20(10-12-22)14-23(30)29(16-21-6-5-13-27-15-21)26-28-24-18(3)7-8-19(4)25(24)33-26/h5-13,15,17H,14,16H2,1-4H3
• InChIKey: GDBQFQFNPFGABX-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 80.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide?

The IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide (CID 16838463) is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide.

What is the SMILES notation for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide?

The canonical SMILES for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide is Cc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)Cc3ccc(S(=O)(=O)C(C)C)cc3)nc12.

What is the InChIKey of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide?

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

What are the key properties of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide?

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 493.65 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 16838463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).