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

C29H35N5O4S — CID 3198896

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

2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(2-methylbutan-2-yl)-2-thiophen-2-ylacetamide (PubChem CID 3198896) has the molecular formula C29H35N5O4S and a molecular weight of 549.70 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(2-methylbutan-2-yl)-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(2-methylbutan-2-yl)-2-thiophen-2-ylacetamide
• PubChem CID: 3198896
• Molecular Formula: C29H35N5O4S
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.24
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(2-methylbutan-2-yl)-2-thiophen-2-ylacetamide
• SMILES: CCC(C)(C)NC(=O)C(c1cccs1)N(CCc1ccc(OC)c(OC)c1)C(=O)Cn1nnc2ccccc21
• InChI: InChI=1S/C29H35N5O4S/c1-6-29(2,3)30-28(36)27(25-12-9-17-39-25)33(16-15-20-13-14-23(37-4)24(18-20)38-5)26(35)19-34-22-11-8-7-10-21(22)31-32-34/h7-14,17-18,27H,6,15-16,19H2,1-5H3,(H,30,36)
• InChIKey: IHPXTLMTHUFGTG-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.70
LogP ≤ 5	4.63
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-(2-methylbutan-2-yl)-2-thiophen-2-ylacetamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(2-methylbutan-2-yl)-2-thiophen-2-ylacetamide (CID 3198896) is 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(2-methylbutan-2-yl)-2-thiophen-2-ylacetamide.

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

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(2-methylbutan-2-yl)-2-thiophen-2-ylacetamide is CCC(C)(C)NC(=O)C(c1cccs1)N(CCc1ccc(OC)c(OC)c1)C(=O)Cn1nnc2ccccc21.

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

The InChIKey is IHPXTLMTHUFGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4S/c1-6-29(2,3)30-28(36)27(25-12-9-17-39-25)33(16-15-20-13-14-23(37-4)24(18-20)38-5)26(35)19-34-22-11-8-7-10-21(22)31-32-34/h7-14,17-18,27H,6,15-16,19H2,1-5H3,(H,30,36).

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

2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(2-methylbutan-2-yl)-2-thiophen-2-ylacetamide has a molecular weight of 549.70 g/mol, XLogP of 4.63, 12 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-(2-methylbutan-2-yl)-2-thiophen-2-ylacetamide is sourced from PubChem (CID 3198896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).