2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-benzyl-2-(4-ethoxyphenyl)acetamide

C30H29N5O3S — CID 3197792

About 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-benzyl-2-(4-ethoxyphenyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-benzyl-2-(4-ethoxyphenyl)acetamide (PubChem CID 3197792) has the molecular formula C30H29N5O3S and a molecular weight of 539.66 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-benzyl-2-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-benzyl-2-(4-ethoxyphenyl)acetamide
• PubChem CID: 3197792
• Molecular Formula: C30H29N5O3S
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.20
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-benzyl-2-(4-ethoxyphenyl)acetamide
• SMILES: CCOc1ccc(C(C(=O)NCc2ccccc2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)cc1
• InChI: InChI=1S/C30H29N5O3S/c1-2-38-24-16-14-23(15-17-24)29(30(37)31-19-22-9-4-3-5-10-22)34(20-25-11-8-18-39-25)28(36)21-35-27-13-7-6-12-26(27)32-33-35/h3-18,29H,2,19-21H2,1H3,(H,31,37)
• InChIKey: MOXQQAHUNHJELT-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-benzyl-2-(4-ethoxyphenyl)acetamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-benzyl-2-(4-ethoxyphenyl)acetamide (CID 3197792) is 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-benzyl-2-(4-ethoxyphenyl)acetamide.

What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-benzyl-2-(4-ethoxyphenyl)acetamide?

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-benzyl-2-(4-ethoxyphenyl)acetamide is CCOc1ccc(C(C(=O)NCc2ccccc2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)cc1.

What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-benzyl-2-(4-ethoxyphenyl)acetamide?

The InChIKey is MOXQQAHUNHJELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O3S/c1-2-38-24-16-14-23(15-17-24)29(30(37)31-19-22-9-4-3-5-10-22)34(20-25-11-8-18-39-25)28(36)21-35-27-13-7-6-12-26(27)32-33-35/h3-18,29H,2,19-21H2,1H3,(H,31,37).

What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-benzyl-2-(4-ethoxyphenyl)acetamide?

2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-benzyl-2-(4-ethoxyphenyl)acetamide has a molecular weight of 539.66 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-benzyl-2-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 3197792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).