2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

C27H25N3O3S — CID 41133345

About 2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 41133345) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is 2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 41133345
• Molecular Formula: C27H25N3O3S
• Molecular Weight: 471.58 g/mol
• Exact Mass: 471.16
• IUPAC Name: 2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
• SMILES: COc1cc(Cn2cc(CC(=O)Nc3nc4ccc(C)cc4s3)c3ccccc32)cc(OC)c1
• InChI: InChI=1S/C27H25N3O3S/c1-17-8-9-23-25(10-17)34-27(28-23)29-26(31)13-19-16-30(24-7-5-4-6-22(19)24)15-18-11-20(32-2)14-21(12-18)33-3/h4-12,14,16H,13,15H2,1-3H3,(H,28,29,31)
• InChIKey: LSFHSHPKJQJZAM-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (CID 41133345) is 2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is COc1cc(Cn2cc(CC(=O)Nc3nc4ccc(C)cc4s3)c3ccccc32)cc(OC)c1.

What is the InChIKey of 2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is LSFHSHPKJQJZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S/c1-17-8-9-23-25(10-17)34-27(28-23)29-26(31)13-19-16-30(24-7-5-4-6-22(19)24)15-18-11-20(32-2)14-21(12-18)33-3/h4-12,14,16H,13,15H2,1-3H3,(H,28,29,31).

What are the key properties of 2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 471.58 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 41133345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).