2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide

C28H25N5O2S — CID 3802735

About 2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide (PubChem CID 3802735) has the molecular formula C28H25N5O2S and a molecular weight of 495.61 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide
• PubChem CID: 3802735
• Molecular Formula: C28H25N5O2S
• Molecular Weight: 495.61 g/mol
• Exact Mass: 495.17
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide
• SMILES: Cc1cccc(C)c1NC(=O)C(c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1
• InChI: InChI=1S/C28H25N5O2S/c1-19-10-8-11-20(2)26(19)29-28(35)27(24-16-9-17-36-24)33(21-12-4-3-5-13-21)25(34)18-32-23-15-7-6-14-22(23)30-31-32/h3-17,27H,18H2,1-2H3,(H,29,35)
• InChIKey: LDTXARAKNLKVSX-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.61
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide?

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide (CID 3802735) is 2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide.

What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide?

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide is Cc1cccc(C)c1NC(=O)C(c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1.

What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide?

The InChIKey is LDTXARAKNLKVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2S/c1-19-10-8-11-20(2)26(19)29-28(35)27(24-16-9-17-36-24)33(21-12-4-3-5-13-21)25(34)18-32-23-15-7-6-14-22(23)30-31-32/h3-17,27H,18H2,1-2H3,(H,29,35).

What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide?

2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide has a molecular weight of 495.61 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide is sourced from PubChem (CID 3802735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).