2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide

C27H25N5O3S — CID 644667

About 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide

2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide (PubChem CID 644667) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide
• PubChem CID: 644667
• Molecular Formula: C27H25N5O3S
• Molecular Weight: 499.60 g/mol
• Exact Mass: 499.17
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide
• SMILES: Cc1cccc(C)c1NC(=O)C(c1cccs1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21
• InChI: InChI=1S/C27H25N5O3S/c1-18-8-5-9-19(2)25(18)28-27(34)26(23-13-7-15-36-23)31(16-20-10-6-14-35-20)24(33)17-32-22-12-4-3-11-21(22)29-30-32/h3-15,26H,16-17H2,1-2H3,(H,28,34)
• InChIKey: XNCIBTZGYZEEPR-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 93.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.60
LogP ≤ 5	5.11
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]-(furan-2-ylmethyl)amino]-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide (CID 644667) is 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide.

What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide?

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide is Cc1cccc(C)c1NC(=O)C(c1cccs1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21.

What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide?

The InChIKey is XNCIBTZGYZEEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-18-8-5-9-19(2)25(18)28-27(34)26(23-13-7-15-36-23)31(16-20-10-6-14-35-20)24(33)17-32-22-12-4-3-11-21(22)29-30-32/h3-15,26H,16-17H2,1-2H3,(H,28,34).

What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide?

2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide has a molecular weight of 499.60 g/mol, XLogP of 5.11, 8 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]-(furan-2-ylmethyl)amino]-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide is sourced from PubChem (CID 644667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).