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

C28H24FN5O2S — CID 1463501

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

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-benzyl-2-(2-fluorophenyl)acetamide (PubChem CID 1463501) has the molecular formula C28H24FN5O2S and a molecular weight of 513.60 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-benzyl-2-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-benzyl-2-(2-fluorophenyl)acetamide
• PubChem CID: 1463501
• Molecular Formula: C28H24FN5O2S
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.16
• IUPAC Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-benzyl-2-(2-fluorophenyl)acetamide
• SMILES: O=C(NCc1ccccc1)[C@H](c1ccccc1F)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21
• InChI: InChI=1S/C28H24FN5O2S/c29-23-13-5-4-12-22(23)27(28(36)30-17-20-9-2-1-3-10-20)33(18-21-11-8-16-37-21)26(35)19-34-25-15-7-6-14-24(25)31-32-34/h1-16,27H,17-19H2,(H,30,36)/t27-/m0/s1
• InChIKey: GXWPUSXRQQQBNW-MHZLTWQESA-N
• XLogP: 4.72
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-benzyl-2-(2-fluorophenyl)acetamide (CID 1463501) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-benzyl-2-(2-fluorophenyl)acetamide.

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

The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-benzyl-2-(2-fluorophenyl)acetamide is O=C(NCc1ccccc1)[C@H](c1ccccc1F)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21.

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

The InChIKey is GXWPUSXRQQQBNW-MHZLTWQESA-N. The full InChI is InChI=1S/C28H24FN5O2S/c29-23-13-5-4-12-22(23)27(28(36)30-17-20-9-2-1-3-10-20)33(18-21-11-8-16-37-21)26(35)19-34-25-15-7-6-14-24(25)31-32-34/h1-16,27H,17-19H2,(H,30,36)/t27-/m0/s1.

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

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-benzyl-2-(2-fluorophenyl)acetamide has a molecular weight of 513.60 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-benzyl-2-(2-fluorophenyl)acetamide is sourced from PubChem (CID 1463501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).