2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide

C28H33N5O4S — CID 3185189

About 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide

2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide (PubChem CID 3185189) has the molecular formula C28H33N5O4S and a molecular weight of 535.67 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide
• PubChem CID: 3185189
• Molecular Formula: C28H33N5O4S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.23
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide
• SMILES: COc1ccc(CCN(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2cccs2)cc1OC
• InChI: InChI=1S/C28H33N5O4S/c1-28(2,3)29-27(35)26(24-11-8-16-38-24)32(15-14-19-12-13-22(36-4)23(17-19)37-5)25(34)18-33-21-10-7-6-9-20(21)30-31-33/h6-13,16-17,26H,14-15,18H2,1-5H3,(H,29,35)
• InChIKey: UFMSKCWXMCXZLV-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide (CID 3185189) is 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide.

What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide?

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide is COc1ccc(CCN(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2cccs2)cc1OC.

What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide?

The InChIKey is UFMSKCWXMCXZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4S/c1-28(2,3)29-27(35)26(24-11-8-16-38-24)32(15-14-19-12-13-22(36-4)23(17-19)37-5)25(34)18-33-21-10-7-6-9-20(21)30-31-33/h6-13,16-17,26H,14-15,18H2,1-5H3,(H,29,35).

What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide?

2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide has a molecular weight of 535.67 g/mol, XLogP of 4.24, 10 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]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide is sourced from PubChem (CID 3185189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).