(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-thiophen-2-ylacetamide

C28H24FN5O3S — CID 1495671

About (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-thiophen-2-ylacetamide

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-thiophen-2-ylacetamide (PubChem CID 1495671) has the molecular formula C28H24FN5O3S and a molecular weight of 529.60 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-thiophen-2-ylacetamide
• PubChem CID: 1495671
• Molecular Formula: C28H24FN5O3S
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.16
• IUPAC Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-thiophen-2-ylacetamide
• SMILES: COc1ccc(NC(=O)[C@@H](c2cccs2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)cc1
• InChI: InChI=1S/C28H24FN5O3S/c1-37-22-14-12-21(13-15-22)30-28(36)27(25-7-4-16-38-25)33(17-19-8-10-20(29)11-9-19)26(35)18-34-24-6-3-2-5-23(24)31-32-34/h2-16,27H,17-18H2,1H3,(H,30,36)/t27-/m1/s1
• InChIKey: IZUSHIVQBAHNKM-HHHXNRCGSA-N
• XLogP: 5.05
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-thiophen-2-ylacetamide?

The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-thiophen-2-ylacetamide (CID 1495671) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-thiophen-2-ylacetamide.

What is the SMILES notation for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-thiophen-2-ylacetamide?

The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-thiophen-2-ylacetamide is COc1ccc(NC(=O)[C@@H](c2cccs2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)cc1.

What is the InChIKey of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-thiophen-2-ylacetamide?

The InChIKey is IZUSHIVQBAHNKM-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H24FN5O3S/c1-37-22-14-12-21(13-15-22)30-28(36)27(25-7-4-16-38-25)33(17-19-8-10-20(29)11-9-19)26(35)18-34-24-6-3-2-5-23(24)31-32-34/h2-16,27H,17-18H2,1H3,(H,30,36)/t27-/m1/s1.

What are the key properties of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-thiophen-2-ylacetamide?

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-thiophen-2-ylacetamide has a molecular weight of 529.60 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-thiophen-2-ylacetamide is sourced from PubChem (CID 1495671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).