3-[[4-[[5-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-4-benzamido-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid

C20H22N8O5S2 — CID 16729281

About 3-[[4-[[5-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-4-benzamido-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid

3-[[4-[[5-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-4-benzamido-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 16729281) has the molecular formula C20H22N8O5S2 and a molecular weight of 518.58 g/mol. Its IUPAC name is 3-[[4-[[5-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-4-benzamido-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[5-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-4-benzamido-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid
• PubChem CID: 16729281
• Molecular Formula: C20H22N8O5S2
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.12
• IUPAC Name: 3-[[4-[[5-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-4-benzamido-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid
• SMILES: CC(=O)NNC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccccc1
• InChI: InChI=1S/C20H22N8O5S2/c1-12(29)23-25-16(30)11-35-20-26-24-15(28(20)27-18(33)13-5-3-2-4-6-13)9-14-10-34-19(22-14)21-8-7-17(31)32/h2-6,10H,7-9,11H2,1H3,(H,21,22)(H,23,29)(H,25,30)(H,27,33)(H,31,32)
• InChIKey: XNGZBKDVNBKPPD-UHFFFAOYSA-N
• XLogP: 0.86
• TPSA: 180.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[5-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-4-benzamido-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[5-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-4-benzamido-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid (CID 16729281) is 3-[[4-[[5-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-4-benzamido-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[5-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-4-benzamido-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[5-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-4-benzamido-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid is CC(=O)NNC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccccc1.

What is the InChIKey of 3-[[4-[[5-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-4-benzamido-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid?

The InChIKey is XNGZBKDVNBKPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O5S2/c1-12(29)23-25-16(30)11-35-20-26-24-15(28(20)27-18(33)13-5-3-2-4-6-13)9-14-10-34-19(22-14)21-8-7-17(31)32/h2-6,10H,7-9,11H2,1H3,(H,21,22)(H,23,29)(H,25,30)(H,27,33)(H,31,32).

What are the key properties of 3-[[4-[[5-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-4-benzamido-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid?

3-[[4-[[5-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-4-benzamido-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 518.58 g/mol, XLogP of 0.86, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[5-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-4-benzamido-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 16729281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).