N'-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetohydrazide

C20H23N6O7PS — CID 155566270

About N'-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetohydrazide

N'-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetohydrazide (PubChem CID 155566270) has the molecular formula C20H23N6O7PS and a molecular weight of 522.48 g/mol. Its IUPAC name is N'-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetohydrazide.

Molecular Properties

• Compound Name: N'-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetohydrazide
• PubChem CID: 155566270
• Molecular Formula: C20H23N6O7PS
• Molecular Weight: 522.48 g/mol
• Exact Mass: 522.11
• IUPAC Name: N'-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetohydrazide
• SMILES: CCOP(=O)(OCC)C(NNC(=O)CSc1nnc(-c2ccncc2)o1)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C20H23N6O7PS/c1-3-31-34(30,32-4-2)19(15-5-7-16(8-6-15)26(28)29)24-22-17(27)13-35-20-25-23-18(33-20)14-9-11-21-12-10-14/h5-12,19,24H,3-4,13H2,1-2H3,(H,22,27)
• InChIKey: RGUBFTTWGFHIPQ-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 171.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.48
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetohydrazide?

The IUPAC name of N'-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetohydrazide (CID 155566270) is N'-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetohydrazide.

What is the SMILES notation for N'-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetohydrazide?

The canonical SMILES for N'-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetohydrazide is CCOP(=O)(OCC)C(NNC(=O)CSc1nnc(-c2ccncc2)o1)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N'-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetohydrazide?

The InChIKey is RGUBFTTWGFHIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N6O7PS/c1-3-31-34(30,32-4-2)19(15-5-7-16(8-6-15)26(28)29)24-22-17(27)13-35-20-25-23-18(33-20)14-9-11-21-12-10-14/h5-12,19,24H,3-4,13H2,1-2H3,(H,22,27).

What are the key properties of N'-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetohydrazide?

N'-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetohydrazide has a molecular weight of 522.48 g/mol, XLogP of 3.72, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetohydrazide is sourced from PubChem (CID 155566270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).