[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

C24H32N8O8S2 — CID 78145094

About [3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (PubChem CID 78145094) has the molecular formula C24H32N8O8S2 and a molecular weight of 624.70 g/mol. Its IUPAC name is [3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
• PubChem CID: 78145094
• Molecular Formula: C24H32N8O8S2
• Molecular Weight: 624.70 g/mol
• Exact Mass: 624.18
• IUPAC Name: [3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
• SMILES: CC1(C)C(NC(=O)C(=NOCCOc2ccc(/C(N)=N/C3CCNCC3)cc2)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
• InChI: InChI=1S/C24H32N8O8S2/c1-24(2)19(22(34)32(24)40-42(35,36)37)30-21(33)18(17-13-41-23(26)29-17)31-39-12-11-38-16-5-3-14(4-6-16)20(25)28-15-7-9-27-10-8-15/h3-6,13,15,19,27H,7-12H2,1-2H3,(H2,25,28)(H2,26,29)(H,30,33)(H,35,36,37)
• InChIKey: NYVDZFBJVHQRDS-UHFFFAOYSA-N
• XLogP: -0.18
• TPSA: 233.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.70
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The IUPAC name of [3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (CID 78145094) is [3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate.

What is the SMILES notation for [3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The canonical SMILES for [3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is CC1(C)C(NC(=O)C(=NOCCOc2ccc(/C(N)=N/C3CCNCC3)cc2)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.

What is the InChIKey of [3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The InChIKey is NYVDZFBJVHQRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8O8S2/c1-24(2)19(22(34)32(24)40-42(35,36)37)30-21(33)18(17-13-41-23(26)29-17)31-39-12-11-38-16-5-3-14(4-6-16)20(25)28-15-7-9-27-10-8-15/h3-6,13,15,19,27H,7-12H2,1-2H3,(H2,25,28)(H2,26,29)(H,30,33)(H,35,36,37).

What are the key properties of [3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate has a molecular weight of 624.70 g/mol, XLogP of -0.18, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is sourced from PubChem (CID 78145094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).