2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide

C29H33N5O3S — CID 3191662

About 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide (PubChem CID 3191662) has the molecular formula C29H33N5O3S and a molecular weight of 531.68 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 3191662
• Molecular Formula: C29H33N5O3S
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.23
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide
• SMILES: CC(C)c1ccc(C(C(=O)NCC2CCCO2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)cc1
• InChI: InChI=1S/C29H33N5O3S/c1-20(2)21-11-13-22(14-12-21)28(29(36)30-17-23-7-5-15-37-23)33(18-24-8-6-16-38-24)27(35)19-34-26-10-4-3-9-25(26)31-32-34/h3-4,6,8-14,16,20,23,28H,5,7,15,17-19H2,1-2H3,(H,30,36)
• InChIKey: IMCPDQZUGSRWEL-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	4.68
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-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide (CID 3191662) is 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide.

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

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(C(C(=O)NCC2CCCO2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)cc1.

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

The InChIKey is IMCPDQZUGSRWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3S/c1-20(2)21-11-13-22(14-12-21)28(29(36)30-17-23-7-5-15-37-23)33(18-24-8-6-16-38-24)27(35)19-34-26-10-4-3-9-25(26)31-32-34/h3-4,6,8-14,16,20,23,28H,5,7,15,17-19H2,1-2H3,(H,30,36).

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

2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide has a molecular weight of 531.68 g/mol, XLogP of 4.68, 10 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-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 3191662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).