2-(4-methoxyphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide

C25H25N3O2S — CID 16939199

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

2-(4-methoxyphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 16939199) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-(4-methoxyphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 16939199
• Molecular Formula: C25H25N3O2S
• Molecular Weight: 431.56 g/mol
• Exact Mass: 431.17
• IUPAC Name: 2-(4-methoxyphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
• SMILES: COc1ccc(CC(=O)N(Cc2ccccn2)c2nc3c(C(C)C)cccc3s2)cc1
• InChI: InChI=1S/C25H25N3O2S/c1-17(2)21-8-6-9-22-24(21)27-25(31-22)28(16-19-7-4-5-14-26-19)23(29)15-18-10-12-20(30-3)13-11-18/h4-14,17H,15-16H2,1-3H3
• InChIKey: VNMHPNCJNVCWNH-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 55.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.56
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(4-methoxyphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide (CID 16939199) is 2-(4-methoxyphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-(4-methoxyphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide is COc1ccc(CC(=O)N(Cc2ccccn2)c2nc3c(C(C)C)cccc3s2)cc1.

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

The InChIKey is VNMHPNCJNVCWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-17(2)21-8-6-9-22-24(21)27-25(31-22)28(16-19-7-4-5-14-26-19)23(29)15-18-10-12-20(30-3)13-11-18/h4-14,17H,15-16H2,1-3H3.

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

2-(4-methoxyphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 431.56 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxyphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 16939199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).