2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide

C30H30N6O2S — CID 43820293

About 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide (PubChem CID 43820293) has the molecular formula C30H30N6O2S and a molecular weight of 538.68 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide
• PubChem CID: 43820293
• Molecular Formula: C30H30N6O2S
• Molecular Weight: 538.68 g/mol
• Exact Mass: 538.22
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide
• SMILES: Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)C(C(=O)Nc2ccc(N(C)C)cc2)c2cccs2)cc1
• InChI: InChI=1S/C30H30N6O2S/c1-21-10-12-22(13-11-21)19-35(28(37)20-36-26-8-5-4-7-25(26)32-33-36)29(27-9-6-18-39-27)30(38)31-23-14-16-24(17-15-23)34(2)3/h4-18,29H,19-20H2,1-3H3,(H,31,38)
• InChIKey: YCTOMJMWXFZKKQ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.68
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-[(4-methylphenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide (CID 43820293) is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide.

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

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide is Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)C(C(=O)Nc2ccc(N(C)C)cc2)c2cccs2)cc1.

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

The InChIKey is YCTOMJMWXFZKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O2S/c1-21-10-12-22(13-11-21)19-35(28(37)20-36-26-8-5-4-7-25(26)32-33-36)29(27-9-6-18-39-27)30(38)31-23-14-16-24(17-15-23)34(2)3/h4-18,29H,19-20H2,1-3H3,(H,31,38).

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

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide has a molecular weight of 538.68 g/mol, XLogP of 5.28, 9 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]-[(4-methylphenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 43820293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).