2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide

C28H27N7O2S — CID 43820352

About 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide

2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide (PubChem CID 43820352) has the molecular formula C28H27N7O2S and a molecular weight of 525.64 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide
• PubChem CID: 43820352
• Molecular Formula: C28H27N7O2S
• Molecular Weight: 525.64 g/mol
• Exact Mass: 525.19
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide
• SMILES: CN(C)c1ccc(NC(=O)C(c2cccs2)N(Cc2cccnc2)C(=O)Cn2nnc3ccccc32)cc1
• InChI: InChI=1S/C28H27N7O2S/c1-33(2)22-13-11-21(12-14-22)30-28(37)27(25-10-6-16-38-25)34(18-20-7-5-15-29-17-20)26(36)19-35-24-9-4-3-8-23(24)31-32-35/h3-17,27H,18-19H2,1-2H3,(H,30,37)
• InChIKey: HPXCTIXGVFNFLA-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.64
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide (CID 43820352) is 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide.

What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide?

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide is CN(C)c1ccc(NC(=O)C(c2cccs2)N(Cc2cccnc2)C(=O)Cn2nnc3ccccc32)cc1.

What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide?

The InChIKey is HPXCTIXGVFNFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O2S/c1-33(2)22-13-11-21(12-14-22)30-28(37)27(25-10-6-16-38-25)34(18-20-7-5-15-29-17-20)26(36)19-35-24-9-4-3-8-23(24)31-32-35/h3-17,27H,18-19H2,1-2H3,(H,30,37).

What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide?

2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide has a molecular weight of 525.64 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 43820352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).