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

C27H31N5O3S — CID 3196245

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

2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide (PubChem CID 3196245) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
• PubChem CID: 3196245
• Molecular Formula: C27H31N5O3S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.21
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
• SMILES: CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21
• InChI: InChI=1S/C27H31N5O3S/c1-5-27(2,3)28-26(34)25(19-12-14-20(35-4)15-13-19)31(17-21-9-8-16-36-21)24(33)18-32-23-11-7-6-10-22(23)29-30-32/h6-16,25H,5,17-18H2,1-4H3,(H,28,34)
• InChIKey: FLBRFIXMIKRSOK-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	4.58
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]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide (CID 3196245) is 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide.

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

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide is CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21.

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

The InChIKey is FLBRFIXMIKRSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-5-27(2,3)28-26(34)25(19-12-14-20(35-4)15-13-19)31(17-21-9-8-16-36-21)24(33)18-32-23-11-7-6-10-22(23)29-30-32/h6-16,25H,5,17-18H2,1-4H3,(H,28,34).

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

2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 505.64 g/mol, XLogP of 4.58, 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]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 3196245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).