4-[[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide

C30H26N6O3S — CID 2120258

About 4-[[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide

4-[[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide (PubChem CID 2120258) has the molecular formula C30H26N6O3S and a molecular weight of 550.64 g/mol. Its IUPAC name is 4-[[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide.

Molecular Properties

• Compound Name: 4-[[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide
• PubChem CID: 2120258
• Molecular Formula: C30H26N6O3S
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.18
• IUPAC Name: 4-[[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide
• SMILES: COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)cc1
• InChI: InChI=1S/C30H26N6O3S/c1-39-26-10-6-5-9-25(26)33-29(38)23-11-13-24(14-12-23)32-27(37)20-40-30-35-34-28(22-15-17-31-18-16-22)36(30)19-21-7-3-2-4-8-21/h2-18H,19-20H2,1H3,(H,32,37)(H,33,38)
• InChIKey: KDUATXXEFQUNLI-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 111.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide?

The IUPAC name of 4-[[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide (CID 2120258) is 4-[[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide.

What is the SMILES notation for 4-[[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide?

The canonical SMILES for 4-[[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide is COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)cc1.

What is the InChIKey of 4-[[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide?

The InChIKey is KDUATXXEFQUNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O3S/c1-39-26-10-6-5-9-25(26)33-29(38)23-11-13-24(14-12-23)32-27(37)20-40-30-35-34-28(22-15-17-31-18-16-22)36(30)19-21-7-3-2-4-8-21/h2-18H,19-20H2,1H3,(H,32,37)(H,33,38).

What are the key properties of 4-[[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide?

4-[[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide has a molecular weight of 550.64 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide is sourced from PubChem (CID 2120258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).