2-[1,3-benzodioxol-5-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-N-benzyl-2-(4-hydroxyphenyl)acetamide

C29H24N6O5S — CID 3232562

About 2-[1,3-benzodioxol-5-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-N-benzyl-2-(4-hydroxyphenyl)acetamide

2-[1,3-benzodioxol-5-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-N-benzyl-2-(4-hydroxyphenyl)acetamide (PubChem CID 3232562) has the molecular formula C29H24N6O5S and a molecular weight of 568.62 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-N-benzyl-2-(4-hydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[1,3-benzodioxol-5-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-N-benzyl-2-(4-hydroxyphenyl)acetamide
• PubChem CID: 3232562
• Molecular Formula: C29H24N6O5S
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.15
• IUPAC Name: 2-[1,3-benzodioxol-5-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-N-benzyl-2-(4-hydroxyphenyl)acetamide
• SMILES: O=C(NCc1ccccc1)C(c1ccc(O)cc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H24N6O5S/c36-22-11-8-20(9-12-22)27(29(38)30-16-19-5-2-1-3-6-19)35(21-10-13-23-24(15-21)40-18-39-23)26(37)17-34-32-28(31-33-34)25-7-4-14-41-25/h1-15,27,36H,16-18H2,(H,30,38)
• InChIKey: LUBDNVJYJHVBPO-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 131.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-N-benzyl-2-(4-hydroxyphenyl)acetamide?

The IUPAC name of 2-[1,3-benzodioxol-5-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-N-benzyl-2-(4-hydroxyphenyl)acetamide (CID 3232562) is 2-[1,3-benzodioxol-5-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-N-benzyl-2-(4-hydroxyphenyl)acetamide.

What is the SMILES notation for 2-[1,3-benzodioxol-5-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-N-benzyl-2-(4-hydroxyphenyl)acetamide?

The canonical SMILES for 2-[1,3-benzodioxol-5-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-N-benzyl-2-(4-hydroxyphenyl)acetamide is O=C(NCc1ccccc1)C(c1ccc(O)cc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc2c(c1)OCO2.

What is the InChIKey of 2-[1,3-benzodioxol-5-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-N-benzyl-2-(4-hydroxyphenyl)acetamide?

The InChIKey is LUBDNVJYJHVBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O5S/c36-22-11-8-20(9-12-22)27(29(38)30-16-19-5-2-1-3-6-19)35(21-10-13-23-24(15-21)40-18-39-23)26(37)17-34-32-28(31-33-34)25-7-4-14-41-25/h1-15,27,36H,16-18H2,(H,30,38).

What are the key properties of 2-[1,3-benzodioxol-5-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-N-benzyl-2-(4-hydroxyphenyl)acetamide?

2-[1,3-benzodioxol-5-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-N-benzyl-2-(4-hydroxyphenyl)acetamide has a molecular weight of 568.62 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3-benzodioxol-5-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-N-benzyl-2-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 3232562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).