2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide

C28H33N5O4S — CID 3198439

About 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide (PubChem CID 3198439) has the molecular formula C28H33N5O4S and a molecular weight of 535.67 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide
• PubChem CID: 3198439
• Molecular Formula: C28H33N5O4S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.23
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide
• SMILES: COc1ccc(C(C(=O)NCCC(C)C)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)cc1OC
• InChI: InChI=1S/C28H33N5O4S/c1-19(2)13-14-29-28(35)27(20-11-12-24(36-3)25(16-20)37-4)32(17-21-8-7-15-38-21)26(34)18-33-23-10-6-5-9-22(23)30-31-33/h5-12,15-16,19,27H,13-14,17-18H2,1-4H3,(H,29,35)
• InChIKey: JISLBSASAWSIKS-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide (CID 3198439) is 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide.

What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide?

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide is COc1ccc(C(C(=O)NCCC(C)C)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)cc1OC.

What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide?

The InChIKey is JISLBSASAWSIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4S/c1-19(2)13-14-29-28(35)27(20-11-12-24(36-3)25(16-20)37-4)32(17-21-8-7-15-38-21)26(34)18-33-23-10-6-5-9-22(23)30-31-33/h5-12,15-16,19,27H,13-14,17-18H2,1-4H3,(H,29,35).

What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide?

2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide has a molecular weight of 535.67 g/mol, XLogP of 4.44, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 3198439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).